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

C30H39F2N3O3 — CID 71211976

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

N-[[1-[[(1S,3R)-3-aminocyclopentyl]methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide (PubChem CID 71211976) has the molecular formula C30H39F2N3O3 and a molecular weight of 527.66 g/mol. Its IUPAC name is N-[[1-[[(1S,3R)-3-aminocyclopentyl]methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[1-[[(1S,3R)-3-aminocyclopentyl]methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
• PubChem CID: 71211976
• Molecular Formula: C30H39F2N3O3
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.30
• IUPAC Name: N-[[1-[[(1S,3R)-3-aminocyclopentyl]methyl]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)CC2CCCN2C[C@H]2CC[C@@H](N)C2)cc1OC
• InChI: InChI=1S/C30H39F2N3O3/c1-20(13-22-7-9-24(31)16-27(22)32)17-35(30(36)23-8-11-28(37-2)29(15-23)38-3)19-26-5-4-12-34(26)18-21-6-10-25(33)14-21/h7-9,11,13,15-16,21,25-26H,4-6,10,12,14,17-19,33H2,1-3H3/b20-13+/t21-,25+,26?/m0/s1
• InChIKey: OIGRXHJGTWLDDZ-ZJWXTTSSSA-N
• XLogP: 5.12
• TPSA: 68.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[1-[[(1S,3R)-3-aminocyclopentyl]methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide (CID 71211976) is N-[[1-[[(1S,3R)-3-aminocyclopentyl]methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[[1-[[(1S,3R)-3-aminocyclopentyl]methyl]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)CC2CCCN2C[C@H]2CC[C@@H](N)C2)cc1OC.

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

The InChIKey is OIGRXHJGTWLDDZ-ZJWXTTSSSA-N. The full InChI is InChI=1S/C30H39F2N3O3/c1-20(13-22-7-9-24(31)16-27(22)32)17-35(30(36)23-8-11-28(37-2)29(15-23)38-3)19-26-5-4-12-34(26)18-21-6-10-25(33)14-21/h7-9,11,13,15-16,21,25-26H,4-6,10,12,14,17-19,33H2,1-3H3/b20-13+/t21-,25+,26?/m0/s1.

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

N-[[1-[[(1S,3R)-3-aminocyclopentyl]methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide has a molecular weight of 527.66 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[(1S,3R)-3-aminocyclopentyl]methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 71211976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).