N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide

C31H38F4N2O3 — CID 10008014

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

N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide (PubChem CID 10008014) has the molecular formula C31H38F4N2O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide
• PubChem CID: 10008014
• Molecular Formula: C31H38F4N2O3
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.28
• IUPAC Name: N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)C[C@@H]2CCCN2CC2CCCCC2)cc1OC(F)F
• InChI: InChI=1S/C31H38F4N2O3/c1-21(15-23-10-12-25(32)17-27(23)33)18-37(20-26-9-6-14-36(26)19-22-7-4-3-5-8-22)30(38)24-11-13-28(39-2)29(16-24)40-31(34)35/h10-13,15-17,22,26,31H,3-9,14,18-20H2,1-2H3/b21-15+/t26-/m0/s1
• InChIKey: XZMGEIAYJOBHOK-OLCSVKTNSA-N
• XLogP: 7.17
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide (CID 10008014) is N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide is COc1ccc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)C[C@@H]2CCCN2CC2CCCCC2)cc1OC(F)F.

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

The InChIKey is XZMGEIAYJOBHOK-OLCSVKTNSA-N. The full InChI is InChI=1S/C31H38F4N2O3/c1-21(15-23-10-12-25(32)17-27(23)33)18-37(20-26-9-6-14-36(26)19-22-7-4-3-5-8-22)30(38)24-11-13-28(39-2)29(16-24)40-31(34)35/h10-13,15-17,22,26,31H,3-9,14,18-20H2,1-2H3/b21-15+/t26-/m0/s1.

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

N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide has a molecular weight of 562.65 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide is sourced from PubChem (CID 10008014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).