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

C27H30F2N2O2S — CID 92925168

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

4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide (PubChem CID 92925168) has the molecular formula C27H30F2N2O2S and a molecular weight of 484.61 g/mol. Its IUPAC name is 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide
• PubChem CID: 92925168
• Molecular Formula: C27H30F2N2O2S
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.20
• IUPAC Name: 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide
• SMILES: CC[C@@H](C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H30F2N2O2S/c1-4-19(2)15-31(27(33)22-8-12-24(29)13-9-22)18-26(32)30(17-25-14-5-20(3)34-25)16-21-6-10-23(28)11-7-21/h5-14,19H,4,15-18H2,1-3H3/t19-/m1/s1
• InChIKey: FZVCHIGBISJYSK-LJQANCHMSA-N
• XLogP: 6.05
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide (CID 92925168) is 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide.

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

The canonical SMILES for 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide is CC[C@@H](C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)c1ccc(F)cc1.

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

The InChIKey is FZVCHIGBISJYSK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30F2N2O2S/c1-4-19(2)15-31(27(33)22-8-12-24(29)13-9-22)18-26(32)30(17-25-14-5-20(3)34-25)16-21-6-10-23(28)11-7-21/h5-14,19H,4,15-18H2,1-3H3/t19-/m1/s1.

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

4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide has a molecular weight of 484.61 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide is sourced from PubChem (CID 92925168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).