(9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine

C39H38Cl2F6N8O — CID 157236311

About (9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine

(9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine (PubChem CID 157236311) has the molecular formula C39H38Cl2F6N8O and a molecular weight of 819.68 g/mol. Its IUPAC name is (9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine.

Molecular Properties

• Compound Name: (9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine
• PubChem CID: 157236311
• Molecular Formula: C39H38Cl2F6N8O
• Molecular Weight: 819.68 g/mol
• Exact Mass: 818.24
• IUPAC Name: (9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine
• SMILES: FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.NC1CC1.O=C(NC1CC1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
• InChI: InChI=1S/C20H18ClF3N4O.C16H13ClF3N3.C3H7N/c21-15-9-16-18(26-17(15)11-2-1-3-12(8-11)20(22,23)24)28(14-6-7-27(16)10-14)19(29)25-13-4-5-13;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;4-3-1-2-3/h1-3,8-9,13-14H,4-7,10H2,(H,25,29);1-3,6-7,11H,4-5,8H2,(H,21,22);3H,1-2,4H2/t14-;11-;/m00./s1
• InChIKey: AURGYHLRRVEEOX-QYQBPCCFSA-N
• XLogP: 9.22
• TPSA: 102.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.68
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine?

The IUPAC name of (9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine (CID 157236311) is (9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine.

What is the SMILES notation for (9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine?

The canonical SMILES for (9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine is FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.NC1CC1.O=C(NC1CC1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine?

The InChIKey is AURGYHLRRVEEOX-QYQBPCCFSA-N. The full InChI is InChI=1S/C20H18ClF3N4O.C16H13ClF3N3.C3H7N/c21-15-9-16-18(26-17(15)11-2-1-3-12(8-11)20(22,23)24)28(14-6-7-27(16)10-14)19(29)25-13-4-5-13;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;4-3-1-2-3/h1-3,8-9,13-14H,4-7,10H2,(H,25,29);1-3,6-7,11H,4-5,8H2,(H,21,22);3H,1-2,4H2/t14-;11-;/m00./s1.

What are the key properties of (9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine?

(9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine has a molecular weight of 819.68 g/mol, XLogP of 9.22, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-cyclopropyl-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;cyclopropanamine is sourced from PubChem (CID 157236311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).