N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide

C33H38FN3O3S — CID 46171570

About N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide

N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide (PubChem CID 46171570) has the molecular formula C33H38FN3O3S and a molecular weight of 575.75 g/mol. Its IUPAC name is N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
• PubChem CID: 46171570
• Molecular Formula: C33H38FN3O3S
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.26
• IUPAC Name: N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
• SMILES: Cc1cccc(CN(C(=O)c2ccc(F)cc2)C2CCC(NC(=O)C3CCN(C(=O)Cc4cccs4)CC3)CC2)c1
• InChI: InChI=1S/C33H38FN3O3S/c1-23-4-2-5-24(20-23)22-37(33(40)26-7-9-27(34)10-8-26)29-13-11-28(12-14-29)35-32(39)25-15-17-36(18-16-25)31(38)21-30-6-3-19-41-30/h2-10,19-20,25,28-29H,11-18,21-22H2,1H3,(H,35,39)
• InChIKey: VNBVFGWRLRLQPU-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide?

The IUPAC name of N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide (CID 46171570) is N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide.

What is the SMILES notation for N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide?

The canonical SMILES for N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide is Cc1cccc(CN(C(=O)c2ccc(F)cc2)C2CCC(NC(=O)C3CCN(C(=O)Cc4cccs4)CC3)CC2)c1.

What is the InChIKey of N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide?

The InChIKey is VNBVFGWRLRLQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O3S/c1-23-4-2-5-24(20-23)22-37(33(40)26-7-9-27(34)10-8-26)29-13-11-28(12-14-29)35-32(39)25-15-17-36(18-16-25)31(38)21-30-6-3-19-41-30/h2-10,19-20,25,28-29H,11-18,21-22H2,1H3,(H,35,39).

What are the key properties of N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide?

N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide has a molecular weight of 575.75 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide is sourced from PubChem (CID 46171570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).