(9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-3-(trifluoromethyl)piperidine

C42H47ClF6N12O2 — CID 158747646

About (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-3-(trifluoromethyl)piperidine

(9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-3-(trifluoromethyl)piperidine (PubChem CID 158747646) has the molecular formula C42H47ClF6N12O2 and a molecular weight of 901.36 g/mol. Its IUPAC name is (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-3-(trifluoromethyl)piperidine.

Molecular Properties

• Compound Name: (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-3-(trifluoromethyl)piperidine
• PubChem CID: 158747646
• Molecular Formula: C42H47ClF6N12O2
• Molecular Weight: 901.36 g/mol
• Exact Mass: 900.35
• IUPAC Name: (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-3-(trifluoromethyl)piperidine
• SMILES: FC(F)(F)[C@H]1CCCNC1.O=C(Nc1ccccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H](C(F)(F)F)C3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C21H23F3N6O.C15H14ClN5O.C6H10F3N/c22-21(23,24)14-4-3-10-29(12-14)18-7-6-16-19(27-18)30(15-8-11-28(16)13-15)20(31)26-17-5-1-2-9-25-17;16-12-5-4-11-14(18-12)21(10-6-8-20(11)9-10)15(22)19-13-3-1-2-7-17-13;7-6(8,9)5-2-1-3-10-4-5/h1-2,5-7,9,14-15H,3-4,8,10-13H2,(H,25,26,31);1-5,7,10H,6,8-9H2,(H,17,19,22);5,10H,1-4H2/t14-,15-;10-;5-/m000/s1
• InChIKey: INBPONOAXXFNAE-NDNPLZPPSA-N
• XLogP: 8.20
• TPSA: 137.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.36
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-3-(trifluoromethyl)piperidine (CID 158747646) is (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-3-(trifluoromethyl)piperidine.

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

The canonical SMILES for (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-3-(trifluoromethyl)piperidine is FC(F)(F)[C@H]1CCCNC1.O=C(Nc1ccccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H](C(F)(F)F)C3)ccc2N2CC[C@H]1C2.

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

The InChIKey is INBPONOAXXFNAE-NDNPLZPPSA-N. The full InChI is InChI=1S/C21H23F3N6O.C15H14ClN5O.C6H10F3N/c22-21(23,24)14-4-3-10-29(12-14)18-7-6-16-19(27-18)30(15-8-11-28(16)13-15)20(31)26-17-5-1-2-9-25-17;16-12-5-4-11-14(18-12)21(10-6-8-20(11)9-10)15(22)19-13-3-1-2-7-17-13;7-6(8,9)5-2-1-3-10-4-5/h1-2,5-7,9,14-15H,3-4,8,10-13H2,(H,25,26,31);1-5,7,10H,6,8-9H2,(H,17,19,22);5,10H,1-4H2/t14-,15-;10-;5-/m000/s1.

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

(9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-3-(trifluoromethyl)piperidine has a molecular weight of 901.36 g/mol, XLogP of 8.20, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 158747646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).