N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C29H31F9N6O — CID 58966435

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 58966435) has the molecular formula C29H31F9N6O and a molecular weight of 650.59 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 58966435
• Molecular Formula: C29H31F9N6O
• Molecular Weight: 650.59 g/mol
• Exact Mass: 650.24
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2C(C2CCCC2)N2CCOCC2)n1
• InChI: InChI=1S/C29H31F9N6O/c1-42-40-26(39-41-42)44(16-18-12-22(28(33,34)35)15-23(13-18)29(36,37)38)17-20-14-21(27(30,31)32)6-7-24(20)25(19-4-2-3-5-19)43-8-10-45-11-9-43/h6-7,12-15,19,25H,2-5,8-11,16-17H2,1H3
• InChIKey: RHFUANBZIVYUFB-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.59
LogP ≤ 5	7.04
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-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 58966435) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2C(C2CCCC2)N2CCOCC2)n1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is RHFUANBZIVYUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F9N6O/c1-42-40-26(39-41-42)44(16-18-12-22(28(33,34)35)15-23(13-18)29(36,37)38)17-20-14-21(27(30,31)32)6-7-24(20)25(19-4-2-3-5-19)43-8-10-45-11-9-43/h6-7,12-15,19,25H,2-5,8-11,16-17H2,1H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 650.59 g/mol, XLogP of 7.04, 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-[cyclopentyl(morpholin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 58966435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).