1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide

C34H34Cl2N4O4 — CID 58307118

IUPAC1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide
SMILESCn1c(C(=O)N2CCC(C(N)=O)(c3ccccc3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCCC(N)=O)cc1
InChIInChI=1S/C34H34Cl2N4O4/c1-39-29(32(42)40-17-15-34(16-18-40,33(38)43)23-6-3-2-4-7-23)21-27(26-14-11-24(35)20-28(26)36)31(39)22-9-12-25(13-10-22)44-19-5-8-30(37)41/h2-4,6-7,9-14,20-21H,5,8,15-19H2,1H3,(H2,37,41)(H2,38,43)
InChIKeyXXYDCTTVSPVNJA-UHFFFAOYSA-N
MW633.58 g/mol
LogP5.97
Rot. Bonds10

About 1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide

1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 58307118) has the molecular formula C34H34Cl2N4O4 and a molecular weight of 633.58 g/mol. Its IUPAC name is 1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide
PubChem CID58307118
Molecular FormulaC34H34Cl2N4O4
Molecular Weight633.58 g/mol
Exact Mass632.20
IUPAC Name1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide
SMILESCn1c(C(=O)N2CCC(C(N)=O)(c3ccccc3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCCC(N)=O)cc1
InChIInChI=1S/C34H34Cl2N4O4/c1-39-29(32(42)40-17-15-34(16-18-40,33(38)43)23-6-3-2-4-7-23)21-27(26-14-11-24(35)20-28(26)36)31(39)22-9-12-25(13-10-22)44-19-5-8-30(37)41/h2-4,6-7,9-14,20-21H,5,8,15-19H2,1H3,(H2,37,41)(H2,38,43)
InChIKeyXXYDCTTVSPVNJA-UHFFFAOYSA-N
XLogP5.97
TPSA120.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.58
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide (CID 58307118) is 1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide is Cn1c(C(=O)N2CCC(C(N)=O)(c3ccccc3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCCC(N)=O)cc1.
What is the InChIKey of 1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is XXYDCTTVSPVNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2N4O4/c1-39-29(32(42)40-17-15-34(16-18-40,33(38)43)23-6-3-2-4-7-23)21-27(26-14-11-24(35)20-28(26)36)31(39)22-9-12-25(13-10-22)44-19-5-8-30(37)41/h2-4,6-7,9-14,20-21H,5,8,15-19H2,1H3,(H2,37,41)(H2,38,43).
What are the key properties of 1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 633.58 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-amino-4-oxobutoxy)phenyl]-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 58307118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).