2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C31H38FN3O2S — CID 4148589

About 2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4148589) has the molecular formula C31H38FN3O2S and a molecular weight of 535.73 g/mol. Its IUPAC name is 2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4148589
• Molecular Formula: C31H38FN3O2S
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.27
• IUPAC Name: 2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)Nc1ccc(C(C)C)cc1)C1CCCCC1
• InChI: InChI=1S/C31H38FN3O2S/c1-22(2)25-11-15-27(16-12-25)33-31(37)35(28-7-5-4-6-8-28)21-30(36)34(20-29-23(3)17-18-38-29)19-24-9-13-26(32)14-10-24/h9-18,22,28H,4-8,19-21H2,1-3H3,(H,33,37)
• InChIKey: VSOPXORCCAEXNS-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4148589) is 2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)Nc1ccc(C(C)C)cc1)C1CCCCC1.

What is the InChIKey of 2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is VSOPXORCCAEXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O2S/c1-22(2)25-11-15-27(16-12-25)33-31(37)35(28-7-5-4-6-8-28)21-30(36)34(20-29-23(3)17-18-38-29)19-24-9-13-26(32)14-10-24/h9-18,22,28H,4-8,19-21H2,1-3H3,(H,33,37).

What are the key properties of 2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 535.73 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4148589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).