11590750 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 9 9 9 9 9 9 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 11 11 12 12 13 13 14 14 14 16 16 17 18 18 18 19 20 20 21 21 22 23 24 24 26 26 27 27 28 29 30 30 32 32 33 25 25 25 31 31 31 12 15 38 15 29 17 29 23 33 12 13 34 35 36 37 16 21 15 17 20 24 25 19 19 22 23 39 22 40 27 41 42 26 28 43 30 31 28 44 45 46 32 47 33 48 49 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 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 9.9502 10.9385 8.9387 3 2 4 7.3465 8.2641 7.358 3.866 8.1951 8.2067 9.0553 6.4641 7.358 9.927 6.4641 4.732 5.5981 5.5981 9.0437 4.732 3.866 10.7872 9.9386 3 9.9039 10.7757 8.2641 2.134 3 2.134 3 7.5858 7.9763 8.816 8.4254 6.806 5.5981 5.5981 8.5032 4.1951 11.3277 9.8967 11.309 8.7998 1.597 1.597 3 -0.0325 -1.044 -1.0208 0.0322 1.0322 1.0322 -0.5024 1.0114 2.5669 3.5322 -2.0123 -1.0124 -2.5223 1.0322 0.4975 -2.0323 2.0322 2.0322 2.5322 0.5322 -3.5222 1.0322 2.5322 -2.5423 -1.0324 2.0322 -4.0322 -3.5422 2.053 2.5322 1.0322 3.5322 4.0322 -1.8976 -2.5924 -1.1271 -0.4323 -0.8062 3.1522 -0.0878 -3.826 0.7222 -2.2386 -4.6522 -3.8584 2.3651 2.2222 3.8422 4.6522 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 13 13 14 14 14 16 17 18 18 20 21 23 24 26 27 30 32 15 29 17 29 23 33 16 21 15 17 20 24 19 19 22 22 27 26 28 30 28 32 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 627 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81C00000000000000000000000000000000000003C7881000000000000B1FC00001D00100000000C08C11E143DF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408689002C8C8271080C00EC0000040001200008000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[2-(trifluoromethyl)phenyl]ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(trifluoromethyl)phenyl]ethyl-[7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H16F6N4/c24-22(25,26)17-5-2-1-4-14(17)9-11-31-21-16-8-7-15(12-19(16)32-13-33-21)20-18(23(27,28)29)6-3-10-30-20/h1-8,10,12-13H,9,11H2,(H,31,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CSXBGAAXHPNCHX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.12791550 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H16F6N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)CCNC2=NC=NC3=C2C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)CCNC2=NC=NC3=C2C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.12791550 33 0 0 0 0 0 0 0 1 -1