N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2,5-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C27H22F9N5O2 — CID 11635838

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2,5-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2,5-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 11635838) has the molecular formula C27H22F9N5O2 and a molecular weight of 619.49 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2,5-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2,5-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 11635838
• Molecular Formula: C27H22F9N5O2
• Molecular Weight: 619.49 g/mol
• Exact Mass: 619.16
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2,5-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: COc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1
• InChI: InChI=1S/C27H22F9N5O2/c1-40-38-24(37-39-40)41(13-15-8-18(26(31,32)33)11-19(9-15)27(34,35)36)14-16-10-17(25(28,29)30)4-6-21(16)22-12-20(42-2)5-7-23(22)43-3/h4-12H,13-14H2,1-3H3
• InChIKey: ZUVZOHUYPUWISX-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 65.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.49
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2,5-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 11635838) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2,5-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

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

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2,5-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is COc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1.

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

The InChIKey is ZUVZOHUYPUWISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F9N5O2/c1-40-38-24(37-39-40)41(13-15-8-18(26(31,32)33)11-19(9-15)27(34,35)36)14-16-10-17(25(28,29)30)4-6-21(16)22-12-20(42-2)5-7-23(22)43-3/h4-12H,13-14H2,1-3H3.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2,5-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 619.49 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2,5-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 11635838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).