N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide

C28H30F2N2O2S — CID 4590419

About N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide

N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 4590419) has the molecular formula C28H30F2N2O2S and a molecular weight of 496.62 g/mol. Its IUPAC name is N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 4590419
• Molecular Formula: C28H30F2N2O2S
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.20
• IUPAC Name: N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
• SMILES: Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(C(=O)c2ccccc2F)C2CCCCC2)s1
• InChI: InChI=1S/C28H30F2N2O2S/c1-20-11-16-24(35-20)18-31(17-21-12-14-22(29)15-13-21)27(33)19-32(23-7-3-2-4-8-23)28(34)25-9-5-6-10-26(25)30/h5-6,9-16,23H,2-4,7-8,17-19H2,1H3
• InChIKey: QXBSDFKMULQGIY-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 4590419) is N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide is Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(C(=O)c2ccccc2F)C2CCCCC2)s1.

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

The InChIKey is QXBSDFKMULQGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O2S/c1-20-11-16-24(35-20)18-31(17-21-12-14-22(29)15-13-21)27(33)19-32(23-7-3-2-4-8-23)28(34)25-9-5-6-10-26(25)30/h5-6,9-16,23H,2-4,7-8,17-19H2,1H3.

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

N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 496.62 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4590419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).