N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide

C35H41Cl2N3O5 — CID 67647404

IUPACN-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESCCOc1c(OC)cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccc(Cl)c(Cl)c3)C2)cc1OC
InChIInChI=1S/C35H41Cl2N3O5/c1-4-45-31-29(43-2)20-24(21-30(31)44-3)32(41)40-19-15-34(23-40,26-10-11-27(36)28(37)22-26)12-18-39-33(42)35(13-16-38-17-14-35)25-8-6-5-7-9-25/h5-11,20-22,38H,4,12-19,23H2,1-3H3,(H,39,42)
InChIKeySSECJULRQBNXOZ-UHFFFAOYSA-N
MW654.64 g/mol
LogP6.02
Rot. Bonds11

About N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide

N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 67647404) has the molecular formula C35H41Cl2N3O5 and a molecular weight of 654.64 g/mol. Its IUPAC name is N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
PubChem CID67647404
Molecular FormulaC35H41Cl2N3O5
Molecular Weight654.64 g/mol
Exact Mass653.24
IUPAC NameN-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESCCOc1c(OC)cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccc(Cl)c(Cl)c3)C2)cc1OC
InChIInChI=1S/C35H41Cl2N3O5/c1-4-45-31-29(43-2)20-24(21-30(31)44-3)32(41)40-19-15-34(23-40,26-10-11-27(36)28(37)22-26)12-18-39-33(42)35(13-16-38-17-14-35)25-8-6-5-7-9-25/h5-11,20-22,38H,4,12-19,23H2,1-3H3,(H,39,42)
InChIKeySSECJULRQBNXOZ-UHFFFAOYSA-N
XLogP6.02
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 67647296
4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide
CID 67560385
N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide
CID 67561311
N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 67649311
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-(4-hydroxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 54402035
1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 18945099
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-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 67647445
2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid
CID 67559394
[(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-(3,4-dichlorophenyl)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 67562160

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide (CID 67647404) is N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide is CCOc1c(OC)cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccc(Cl)c(Cl)c3)C2)cc1OC.
What is the InChIKey of N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is SSECJULRQBNXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N3O5/c1-4-45-31-29(43-2)20-24(21-30(31)44-3)32(41)40-19-15-34(23-40,26-10-11-27(36)28(37)22-26)12-18-39-33(42)35(13-16-38-17-14-35)25-8-6-5-7-9-25/h5-11,20-22,38H,4,12-19,23H2,1-3H3,(H,39,42).
What are the key properties of N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 654.64 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 67647404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).