N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide

C26H35FN2O2S — CID 4017042

About N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide

N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide (PubChem CID 4017042) has the molecular formula C26H35FN2O2S and a molecular weight of 458.64 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide
• PubChem CID: 4017042
• Molecular Formula: C26H35FN2O2S
• Molecular Weight: 458.64 g/mol
• Exact Mass: 458.24
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide
• SMILES: CCC(C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)C1CCCC1
• InChI: InChI=1S/C26H35FN2O2S/c1-4-19(2)15-29(26(31)22-7-5-6-8-22)18-25(30)28(17-24-14-9-20(3)32-24)16-21-10-12-23(27)13-11-21/h9-14,19,22H,4-8,15-18H2,1-3H3
• InChIKey: IZCDONAYVZCEHS-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide (CID 4017042) is N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide is CCC(C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)C1CCCC1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide?

The InChIKey is IZCDONAYVZCEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O2S/c1-4-19(2)15-29(26(31)22-7-5-6-8-22)18-25(30)28(17-24-14-9-20(3)32-24)16-21-10-12-23(27)13-11-21/h9-14,19,22H,4-8,15-18H2,1-3H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide?

N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide has a molecular weight of 458.64 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide is sourced from PubChem (CID 4017042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).