N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride

C31H43Cl2F2N3O3 — CID 69175273

About N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride

N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride (PubChem CID 69175273) has the molecular formula C31H43Cl2F2N3O3 and a molecular weight of 614.61 g/mol. Its IUPAC name is N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride
• PubChem CID: 69175273
• Molecular Formula: C31H43Cl2F2N3O3
• Molecular Weight: 614.61 g/mol
• Exact Mass: 613.26
• IUPAC Name: N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride
• SMILES: COc1ccc(C(=O)N(CC(C)=Cc2ccc(F)cc2F)[C@@H](CC2CCC(N)CC2)C2CCCN2)cc1OC.Cl.Cl
• InChI: InChI=1S/C31H41F2N3O3.2ClH/c1-20(15-22-8-10-24(32)18-26(22)33)19-36(31(37)23-9-13-29(38-2)30(17-23)39-3)28(27-5-4-14-35-27)16-21-6-11-25(34)12-7-21;;/h8-10,13,15,17-18,21,25,27-28,35H,4-7,11-12,14,16,19,34H2,1-3H3;2*1H/t21?,25?,27?,28-;;/m0../s1
• InChIKey: PQELBJIKWMUYSC-CKQVIXKTSA-N
• XLogP: 6.40
• TPSA: 76.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.61
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride?

The IUPAC name of N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride (CID 69175273) is N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride.

What is the SMILES notation for N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride?

The canonical SMILES for N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride is COc1ccc(C(=O)N(CC(C)=Cc2ccc(F)cc2F)[C@@H](CC2CCC(N)CC2)C2CCCN2)cc1OC.Cl.Cl.

What is the InChIKey of N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride?

The InChIKey is PQELBJIKWMUYSC-CKQVIXKTSA-N. The full InChI is InChI=1S/C31H41F2N3O3.2ClH/c1-20(15-22-8-10-24(32)18-26(22)33)19-36(31(37)23-9-13-29(38-2)30(17-23)39-3)28(27-5-4-14-35-27)16-21-6-11-25(34)12-7-21;;/h8-10,13,15,17-18,21,25,27-28,35H,4-7,11-12,14,16,19,34H2,1-3H3;2*1H/t21?,25?,27?,28-;;/m0../s1.

What are the key properties of N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride?

N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride has a molecular weight of 614.61 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(4-aminocyclohexyl)-1-pyrrolidin-2-ylethyl]-N-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide;dihydrochloride is sourced from PubChem (CID 69175273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).