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

C28H33F6N7 — CID 57444416

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

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5-methyl-6-propan-2-ylpyridin-2-amine (PubChem CID 57444416) has the molecular formula C28H33F6N7 and a molecular weight of 581.61 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5-methyl-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)-5-methyl-6-propan-2-ylpyridin-2-amine
• PubChem CID: 57444416
• Molecular Formula: C28H33F6N7
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.27
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5-methyl-6-propan-2-ylpyridin-2-amine
• SMILES: Cc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c(NC(C2CC2)C2CC2)nc1C(C)C
• InChI: InChI=1S/C28H33F6N7/c1-15(2)23-16(3)9-20(25(35-23)36-24(18-5-6-18)19-7-8-19)14-41(26-37-39-40(4)38-26)13-17-10-21(27(29,30)31)12-22(11-17)28(32,33)34/h9-12,15,18-19,24H,5-8,13-14H2,1-4H3,(H,35,36)
• InChIKey: WETDQMPESQSURZ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	6.88
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)-5-methyl-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)-5-methyl-6-propan-2-ylpyridin-2-amine (CID 57444416) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5-methyl-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)-5-methyl-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)-5-methyl-6-propan-2-ylpyridin-2-amine is Cc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c(NC(C2CC2)C2CC2)nc1C(C)C.

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

The InChIKey is WETDQMPESQSURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F6N7/c1-15(2)23-16(3)9-20(25(35-23)36-24(18-5-6-18)19-7-8-19)14-41(26-37-39-40(4)38-26)13-17-10-21(27(29,30)31)12-22(11-17)28(32,33)34/h9-12,15,18-19,24H,5-8,13-14H2,1-4H3,(H,35,36).

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

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5-methyl-6-propan-2-ylpyridin-2-amine has a molecular weight of 581.61 g/mol, XLogP of 6.88, 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)-5-methyl-6-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 57444416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).