1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid

C34H38F2N2O6 — CID 18945097

IUPAC1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)O)(c4ccccc4)CC3)(c3ccc(F)cc3F)C2)cc(OC)c1OC
InChIInChI=1S/C34H38F2N2O6/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(39)38-18-12-33(22-38,26-10-9-25(35)21-27(26)36)11-15-37-16-13-34(14-17-37,32(40)41)24-7-5-4-6-8-24/h4-10,19-21H,11-18,22H2,1-3H3,(H,40,41)
InChIKeyQFPNOLHNAPGNIT-UHFFFAOYSA-N
MW608.68 g/mol
LogP5.28
Rot. Bonds10

About 1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid

1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 18945097) has the molecular formula C34H38F2N2O6 and a molecular weight of 608.68 g/mol. Its IUPAC name is 1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID18945097
Molecular FormulaC34H38F2N2O6
Molecular Weight608.68 g/mol
Exact Mass608.27
IUPAC Name1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)O)(c4ccccc4)CC3)(c3ccc(F)cc3F)C2)cc(OC)c1OC
InChIInChI=1S/C34H38F2N2O6/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(39)38-18-12-33(22-38,26-10-9-25(35)21-27(26)36)11-15-37-16-13-34(14-17-37,32(40)41)24-7-5-4-6-8-24/h4-10,19-21H,11-18,22H2,1-3H3,(H,40,41)
InChIKeyQFPNOLHNAPGNIT-UHFFFAOYSA-N
XLogP5.28
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 67649311
1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
CID 67647600
1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 18945099
1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 15435654
[3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54341706
1-[2-[3-(3,4-dichlorophenyl)-1-(4-hydroxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 54402035
[3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18464624
1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 67647445
4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide
CID 67560385
1-[2-[3-(3,4-dichlorophenyl)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 67562160
[3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10169344
3-[4-[[1-[2-[(3S)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]propanoic acid
CID 70204468

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid (CID 18945097) is 1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)O)(c4ccccc4)CC3)(c3ccc(F)cc3F)C2)cc(OC)c1OC.
What is the InChIKey of 1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is QFPNOLHNAPGNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N2O6/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(39)38-18-12-33(22-38,26-10-9-25(35)21-27(26)36)11-15-37-16-13-34(14-17-37,32(40)41)24-7-5-4-6-8-24/h4-10,19-21H,11-18,22H2,1-3H3,(H,40,41).
What are the key properties of 1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 608.68 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 18945097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).