(9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine

C53H42Cl2F6N12O — CID 160721808

About (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine

(9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine (PubChem CID 160721808) has the molecular formula C53H42Cl2F6N12O and a molecular weight of 1047.90 g/mol. Its IUPAC name is (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine.

Molecular Properties

• Compound Name: (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine
• PubChem CID: 160721808
• Molecular Formula: C53H42Cl2F6N12O
• Molecular Weight: 1047.90 g/mol
• Exact Mass: 1046.29
• IUPAC Name: (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine
• SMILES: FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.Nc1nccc(-c2ccccc2)n1.O=C(Nc1nccc(-c2ccccc2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
• InChI: InChI=1S/C27H20ClF3N6O.C16H13ClF3N3.C10H9N3/c28-20-14-22-24(34-23(20)17-7-4-8-18(13-17)27(29,30)31)37(19-10-12-36(22)15-19)26(38)35-25-32-11-9-21(33-25)16-5-2-1-3-6-16;17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-9,11,13-14,19H,10,12,15H2,(H,32,33,35,38);1-3,6-7,11H,4-5,8H2,(H,21,22);1-7H,(H2,11,12,13)/t19-;11-;/m00./s1
• InChIKey: RTEWHMMBMOTFRN-RGTUYHAZSA-N
• XLogP: 12.66
• TPSA: 154.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.90
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine?

The IUPAC name of (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine (CID 160721808) is (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine.

What is the SMILES notation for (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine?

The canonical SMILES for (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine is FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.Nc1nccc(-c2ccccc2)n1.O=C(Nc1nccc(-c2ccccc2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine?

The InChIKey is RTEWHMMBMOTFRN-RGTUYHAZSA-N. The full InChI is InChI=1S/C27H20ClF3N6O.C16H13ClF3N3.C10H9N3/c28-20-14-22-24(34-23(20)17-7-4-8-18(13-17)27(29,30)31)37(19-10-12-36(22)15-19)26(38)35-25-32-11-9-21(33-25)16-5-2-1-3-6-16;17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-9,11,13-14,19H,10,12,15H2,(H,32,33,35,38);1-3,6-7,11H,4-5,8H2,(H,21,22);1-7H,(H2,11,12,13)/t19-;11-;/m00./s1.

What are the key properties of (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine?

(9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine has a molecular weight of 1047.90 g/mol, XLogP of 12.66, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;4-phenylpyrimidin-2-amine is sourced from PubChem (CID 160721808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).