N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide

C32H42F2N2O3 — CID 142709375

About N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide

N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide (PubChem CID 142709375) has the molecular formula C32H42F2N2O3 and a molecular weight of 540.70 g/mol. Its IUPAC name is N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
• PubChem CID: 142709375
• Molecular Formula: C32H42F2N2O3
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.32
• IUPAC Name: N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)C[C@@H]2CCCN2[C@@H](C)C2CCCCC2)cc1OC
• InChI: InChI=1S/C32H42F2N2O3/c1-22(17-25-12-14-27(33)19-29(25)34)20-35(32(37)26-13-15-30(38-3)31(18-26)39-4)21-28-11-8-16-36(28)23(2)24-9-6-5-7-10-24/h12-15,17-19,23-24,28H,5-11,16,20-21H2,1-4H3/b22-17+/t23-,28-/m0/s1
• InChIKey: BKBTXQVSVHUNBO-IFOFBWEJSA-N
• XLogP: 6.96
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide (CID 142709375) is N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)C[C@@H]2CCCN2[C@@H](C)C2CCCCC2)cc1OC.

What is the InChIKey of N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide?

The InChIKey is BKBTXQVSVHUNBO-IFOFBWEJSA-N. The full InChI is InChI=1S/C32H42F2N2O3/c1-22(17-25-12-14-27(33)19-29(25)34)20-35(32(37)26-13-15-30(38-3)31(18-26)39-4)21-28-11-8-16-36(28)23(2)24-9-6-5-7-10-24/h12-15,17-19,23-24,28H,5-11,16,20-21H2,1-4H3/b22-17+/t23-,28-/m0/s1.

What are the key properties of N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide?

N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide has a molecular weight of 540.70 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 142709375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).