70374524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 31 31 32 18 19 17 17 24 48 30 32 7 8 10 11 8 9 33 34 35 12 36 37 13 15 14 16 17 38 39 18 40 19 41 20 42 21 43 22 23 22 44 23 45 46 47 25 49 50 26 51 52 27 53 54 28 55 56 29 30 31 57 58 32 59 60 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 7 6 9 8 33 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 3.732 2 9.0622 9.9282 15.1244 5.4641 6.4641 5.9641 7.3301 5.4641 4.5981 8.1962 4.5981 3.732 6.3301 4.5981 9.0622 4.5981 2.866 6.3301 3.732 5.4641 2.866 10.7942 11.6603 12.5263 13.3923 14.2583 15.1244 14.2583 15.9904 15.9904 6.3036 6.439 5.4892 6.9316 7.7287 8.5947 7.7976 4.0611 3.732 6.8671 5.135 6.8671 3.732 5.4641 2.3291 9.9282 10.3957 11.1928 12.0588 11.2617 12.1278 12.9248 13.7908 12.9938 15.1244 13.7214 16.5273 16.5273 -2.5 0.5 -1 0.5 -1.5 0.5 0.5 1.366 -0 -0.5 1 0.5 -1 0.5 -1 2 -0 -2 1 -2 2.5 -2.5 2 -0 0.5 -0 0.5 -0 0.5 -1 -0 -1 -0.0989 1.7646 1.7646 -0.4749 -0.4749 0.9749 0.9749 -0.69 -0.12 -0.69 2.31 -2.31 3.12 -3.12 2.31 1.12 -0.4749 -0.4749 0.9749 0.9749 -0.4749 -0.4749 0.9749 0.9749 1.12 -1.31 0.31 -1.31 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 10 10 11 11 13 14 15 16 18 19 20 21 28 28 29 31 30 32 9 13 15 14 16 18 19 20 21 22 23 22 23 29 30 31 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 578 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B21800000000000000000000018000000000000003C608000000000000001D000001F00100000000F00C19A0C3C8092C81000A8023177540082802031022008D8A13864980820F2C09191842008609600C8C8071888C08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(3-pyridyl)butyl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(3-pyridinyl)butyl]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1<I>S</I>)-2,2-bis(3-fluorophenyl)cyclopropyl]-<I>N</I>-(4-pyridin-3-ylbutyl)propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(3-pyridyl)butyl]propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H28F2N2O/c28-24-10-3-8-21(16-24)27(22-9-4-11-25(29)17-22)18-23(27)12-13-26(32)31-15-2-1-6-20-7-5-14-30-19-20/h3-5,7-11,14,16-17,19,23H,1-2,6,12-13,15,18H2,(H,31,32)/t23-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AXPLDJNTDNUUFY-QHCPKHFHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.21696985 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H28F2N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(C1(C2=CC(=CC=C2)F)C3=CC(=CC=C3)F)CCC(=O)NCCCCC4=CN=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1[C@@H](C1(C2=CC(=CC=C2)F)C3=CC(=CC=C3)F)CCC(=O)NCCCCC4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.21696985 32 1 1 0 0 0 0 0 1 -1