N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C27H33F6N7O — CID 87593073

About N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 87593073) has the molecular formula C27H33F6N7O and a molecular weight of 585.60 g/mol. Its IUPAC name is N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 87593073
• Molecular Formula: C27H33F6N7O
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.27
• IUPAC Name: N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: CCOc1cnc(C2(CC(C)N)CCCC2)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1
• InChI: InChI=1S/C27H33F6N7O/c1-4-41-22-11-19(23(35-14-22)25(13-17(2)34)7-5-6-8-25)16-40(24-36-38-39(3)37-24)15-18-9-20(26(28,29)30)12-21(10-18)27(31,32)33/h9-12,14,17H,4-8,13,15-16,34H2,1-3H3
• InChIKey: HWJVDKIHCHTRCJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 94.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 87593073) is N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CCOc1cnc(C2(CC(C)N)CCCC2)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1.

What is the InChIKey of N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is HWJVDKIHCHTRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F6N7O/c1-4-41-22-11-19(23(35-14-22)25(13-17(2)34)7-5-6-8-25)16-40(24-36-38-39(3)37-24)15-18-9-20(26(28,29)30)12-21(10-18)27(31,32)33/h9-12,14,17H,4-8,13,15-16,34H2,1-3H3.

What are the key properties of N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 585.60 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-ethoxy-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 87593073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).