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

C28H30BrFN2O2S — CID 4590420

About 3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide

3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 4590420) has the molecular formula C28H30BrFN2O2S and a molecular weight of 557.53 g/mol. Its IUPAC name is 3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 4590420
• Molecular Formula: C28H30BrFN2O2S
• Molecular Weight: 557.53 g/mol
• Exact Mass: 556.12
• IUPAC Name: 3-bromo-N-cyclohexyl-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)c2cccc(Br)c2)C2CCCCC2)s1
• InChI: InChI=1S/C28H30BrFN2O2S/c1-20-10-15-26(35-20)18-31(17-21-11-13-24(30)14-12-21)27(33)19-32(25-8-3-2-4-9-25)28(34)22-6-5-7-23(29)16-22/h5-7,10-16,25H,2-4,8-9,17-19H2,1H3
• InChIKey: KBYSNBWSAACHSQ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 4590420) is 3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 3-bromo-N-cyclohexyl-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)c2cccc(Br)c2)C2CCCCC2)s1.

What is the InChIKey of 3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The InChIKey is KBYSNBWSAACHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrFN2O2S/c1-20-10-15-26(35-20)18-31(17-21-11-13-24(30)14-12-21)27(33)19-32(25-8-3-2-4-9-25)28(34)22-6-5-7-23(29)16-22/h5-7,10-16,25H,2-4,8-9,17-19H2,1H3.

What are the key properties of 3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 557.53 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4590420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).