3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine

C25H26F9N7 — CID 24852212

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 24852212) has the molecular formula C25H26F9N7 and a molecular weight of 595.51 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 24852212
• Molecular Formula: C25H26F9N7
• Molecular Weight: 595.51 g/mol
• Exact Mass: 595.21
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cnc2NCCC2CCCC2)n1
• InChI: InChI=1S/C25H26F9N7/c1-40-38-22(37-39-40)41(13-16-8-18(23(26,27)28)11-19(9-16)24(29,30)31)14-17-10-20(25(32,33)34)12-36-21(17)35-7-6-15-4-2-3-5-15/h8-12,15H,2-7,13-14H2,1H3,(H,35,36)
• InChIKey: KJTQPRLXFJIKOY-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.51
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine (CID 24852212) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cnc2NCCC2CCCC2)n1.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is KJTQPRLXFJIKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F9N7/c1-40-38-22(37-39-40)41(13-16-8-18(23(26,27)28)11-19(9-16)24(29,30)31)14-17-10-20(25(32,33)34)12-36-21(17)35-7-6-15-4-2-3-5-15/h8-12,15H,2-7,13-14H2,1H3,(H,35,36).

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 595.51 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 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-methyltetrazol-5-yl)amino]methyl]-N-(2-cyclopentylethyl)-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 24852212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).