3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine

C27H31F6N7 — CID 57444417

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine (PubChem CID 57444417) has the molecular formula C27H31F6N7 and a molecular weight of 567.58 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine
• PubChem CID: 57444417
• Molecular Formula: C27H31F6N7
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.25
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine
• SMILES: CC(C)c1ccc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c(NC(C2CC2)C2CC2)n1
• InChI: InChI=1S/C27H31F6N7/c1-15(2)22-9-8-19(24(34-22)35-23(17-4-5-17)18-6-7-18)14-40(25-36-38-39(3)37-25)13-16-10-20(26(28,29)30)12-21(11-16)27(31,32)33/h8-12,15,17-18,23H,4-7,13-14H2,1-3H3,(H,34,35)
• InChIKey: YNAXXKMALFTHPS-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	6.57
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-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine (CID 57444417) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine is CC(C)c1ccc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c(NC(C2CC2)C2CC2)n1.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine?

The InChIKey is YNAXXKMALFTHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N7/c1-15(2)22-9-8-19(24(34-22)35-23(17-4-5-17)18-6-7-18)14-40(25-36-38-39(3)37-25)13-16-10-20(26(28,29)30)12-21(11-16)27(31,32)33/h8-12,15,17-18,23H,4-7,13-14H2,1-3H3,(H,34,35).

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine has a molecular weight of 567.58 g/mol, XLogP of 6.57, 10 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-(dicyclopropylmethyl)-6-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 57444417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).