1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride

C34H41Cl2N3O5 — CID 67647600

IUPAC1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)cc3)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C34H40ClN3O5.ClH/c1-41-28-21-24(22-29(42-2)30(28)43-3)31(39)38-20-14-33(23-38,25-9-11-27(35)12-10-25)13-17-37-18-15-34(16-19-37,32(36)40)26-7-5-4-6-8-26;/h4-12,21-22H,13-20,23H2,1-3H3,(H2,36,40);1H
InChIKeyJWLKXJCJAZMIKR-UHFFFAOYSA-N
MW642.62 g/mol
LogP5.48
Rot. Bonds10

About 1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride

1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride (PubChem CID 67647600) has the molecular formula C34H41Cl2N3O5 and a molecular weight of 642.62 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
PubChem CID67647600
Molecular FormulaC34H41Cl2N3O5
Molecular Weight642.62 g/mol
Exact Mass641.24
IUPAC Name1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)cc3)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C34H40ClN3O5.ClH/c1-41-28-21-24(22-29(42-2)30(28)43-3)31(39)38-20-14-33(23-38,25-9-11-27(35)12-10-25)13-17-37-18-15-34(16-19-37,32(36)40)26-7-5-4-6-8-26;/h4-12,21-22H,13-20,23H2,1-3H3,(H2,36,40);1H
InChIKeyJWLKXJCJAZMIKR-UHFFFAOYSA-N
XLogP5.48
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride (CID 67647600) is 1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride is COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)cc3)C2)cc(OC)c1OC.Cl.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is JWLKXJCJAZMIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O5.ClH/c1-41-28-21-24(22-29(42-2)30(28)43-3)31(39)38-20-14-33(23-38,25-9-11-27(35)12-10-25)13-17-37-18-15-34(16-19-37,32(36)40)26-7-5-4-6-8-26;/h4-12,21-22H,13-20,23H2,1-3H3,(H2,36,40);1H.
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride?
1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 642.62 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 67647600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).