5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole

C34H35F5N6 — CID 122689894

About 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole (PubChem CID 122689894) has the molecular formula C34H35F5N6 and a molecular weight of 622.69 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole
• PubChem CID: 122689894
• Molecular Formula: C34H35F5N6
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.28
• IUPAC Name: 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole
• SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(N4CCC(C(F)(F)F)CC4)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C34H35F5N6/c1-21-31(43(2)42-41-21)24-18-29-30(40-20-24)27-9-8-26(44-16-12-25(13-17-44)34(37,38)39)19-28(27)45(29)32(22-6-4-3-5-7-22)23-10-14-33(35,36)15-11-23/h3-9,18-20,23,25,32H,10-17H2,1-2H3
• InChIKey: DYLIRGHDIUKSNS-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 51.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole?

The IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole (CID 122689894) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole.

What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole?

The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCC(C(F)(F)F)CC4)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole?

The InChIKey is DYLIRGHDIUKSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F5N6/c1-21-31(43(2)42-41-21)24-18-29-30(40-20-24)27-9-8-26(44-16-12-25(13-17-44)34(37,38)39)19-28(27)45(29)32(22-6-4-3-5-7-22)23-10-14-33(35,36)15-11-23/h3-9,18-20,23,25,32H,10-17H2,1-2H3.

What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole?

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole has a molecular weight of 622.69 g/mol, XLogP of 8.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 122689894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).