1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid

C34H38Cl2N2O4 — CID 18945099

IUPAC1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCOc1c(C)cc(C(=O)N2CCC(CCN3CCC(C(=O)O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1C
InChIInChI=1S/C34H38Cl2N2O4/c1-23-19-25(20-24(2)30(23)42-3)31(39)38-18-12-33(22-38,27-9-10-28(35)29(36)21-27)11-15-37-16-13-34(14-17-37,32(40)41)26-7-5-4-6-8-26/h4-10,19-21H,11-18,22H2,1-3H3,(H,40,41)
InChIKeyZXHLHKCBULQTRJ-UHFFFAOYSA-N
MW609.59 g/mol
LogP6.91
Rot. Bonds8

About 1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid

1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 18945099) has the molecular formula C34H38Cl2N2O4 and a molecular weight of 609.59 g/mol. Its IUPAC name is 1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID18945099
Molecular FormulaC34H38Cl2N2O4
Molecular Weight609.59 g/mol
Exact Mass608.22
IUPAC Name1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCOc1c(C)cc(C(=O)N2CCC(CCN3CCC(C(=O)O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1C
InChIInChI=1S/C34H38Cl2N2O4/c1-23-19-25(20-24(2)30(23)42-3)31(39)38-18-12-33(22-38,27-9-10-28(35)29(36)21-27)11-15-37-16-13-34(14-17-37,32(40)41)26-7-5-4-6-8-26/h4-10,19-21H,11-18,22H2,1-3H3,(H,40,41)
InChIKeyZXHLHKCBULQTRJ-UHFFFAOYSA-N
XLogP6.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.59
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[3-(3,4-dichlorophenyl)-1-(4-hydroxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 54402035
1-[2-[3-(3,4-dichlorophenyl)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 67562160
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
1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 67647445
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
1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
CID 67647600
[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 45264696
1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 18945097
ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate
CID 70204443
N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 67647296
[3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride
CID 22741815
2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid
CID 67559394

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid (CID 18945099) is 1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid is COc1c(C)cc(C(=O)N2CCC(CCN3CCC(C(=O)O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1C.
What is the InChIKey of 1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is ZXHLHKCBULQTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N2O4/c1-23-19-25(20-24(2)30(23)42-3)31(39)38-18-12-33(22-38,27-9-10-28(35)29(36)21-27)11-15-37-16-13-34(14-17-37,32(40)41)26-7-5-4-6-8-26/h4-10,19-21H,11-18,22H2,1-3H3,(H,40,41).
What are the key properties of 1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 609.59 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 18945099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).