N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C27H29F9N6 — CID 58966394

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 58966394) has the molecular formula C27H29F9N6 and a molecular weight of 608.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 58966394
• Molecular Formula: C27H29F9N6
• Molecular Weight: 608.55 g/mol
• Exact Mass: 608.23
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N(C)CC1CC1
• InChI: InChI=1S/C27H29F9N6/c1-4-23(40(2)13-16-5-6-16)22-8-7-19(25(28,29)30)11-18(22)15-42(24-37-39-41(3)38-24)14-17-9-20(26(31,32)33)12-21(10-17)27(34,35)36/h7-12,16,23H,4-6,13-15H2,1-3H3
• InChIKey: HUSPRIOWLHMMFF-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.55
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 58966394) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N(C)CC1CC1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is HUSPRIOWLHMMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F9N6/c1-4-23(40(2)13-16-5-6-16)22-8-7-19(25(28,29)30)11-18(22)15-42(24-37-39-41(3)38-24)14-17-9-20(26(31,32)33)12-21(10-17)27(34,35)36/h7-12,16,23H,4-6,13-15H2,1-3H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 608.55 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 58966394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).