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

C28H30F3N3O2S — CID 4574944

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

2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4574944) has the molecular formula C28H30F3N3O2S and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4574944
• Molecular Formula: C28H30F3N3O2S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)Nc1ccc(F)cc1F)C1CCCCC1
• InChI: InChI=1S/C28H30F3N3O2S/c1-19-13-14-37-26(19)17-33(16-20-7-9-21(29)10-8-20)27(35)18-34(23-5-3-2-4-6-23)28(36)32-25-12-11-22(30)15-24(25)31/h7-15,23H,2-6,16-18H2,1H3,(H,32,36)
• InChIKey: NOSGFDXCLZZUPB-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4574944) is 2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)Nc1ccc(F)cc1F)C1CCCCC1.

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

The InChIKey is NOSGFDXCLZZUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O2S/c1-19-13-14-37-26(19)17-33(16-20-7-9-21(29)10-8-20)27(35)18-34(23-5-3-2-4-6-23)28(36)32-25-12-11-22(30)15-24(25)31/h7-15,23H,2-6,16-18H2,1H3,(H,32,36).

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

2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 529.63 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4574944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).