3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

C34H37F6N7 — CID 23729413

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 23729413) has the molecular formula C34H37F6N7 and a molecular weight of 657.71 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
• PubChem CID: 23729413
• Molecular Formula: C34H37F6N7
• Molecular Weight: 657.71 g/mol
• Exact Mass: 657.30
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
• SMILES: Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C4CCCC4)n3)c(N(CC3CC3)CC3CC3)nc12
• InChI: InChI=1S/C34H37F6N7/c1-21-5-4-6-25-15-26(31(41-30(21)25)45(17-22-9-10-22)18-23-11-12-23)20-46(32-42-44-47(43-32)29-7-2-3-8-29)19-24-13-27(33(35,36)37)16-28(14-24)34(38,39)40/h4-6,13-16,22-23,29H,2-3,7-12,17-20H2,1H3
• InChIKey: YBNRQHGQQICQQF-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.71
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (CID 23729413) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C4CCCC4)n3)c(N(CC3CC3)CC3CC3)nc12.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The InChIKey is YBNRQHGQQICQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F6N7/c1-21-5-4-6-25-15-26(31(41-30(21)25)45(17-22-9-10-22)18-23-11-12-23)20-46(32-42-44-47(43-32)29-7-2-3-8-29)19-24-13-27(33(35,36)37)16-28(14-24)34(38,39)40/h4-6,13-16,22-23,29H,2-3,7-12,17-20H2,1H3.

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 657.71 g/mol, XLogP of 8.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclopentyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 23729413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).