N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide

C30H38ClN5O — CID 45278803

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1N1CCCCC1
InChIInChI=1S/C30H38ClN5O/c1-24-28(23-29(25-10-4-2-5-11-25)36(24)35-16-6-3-7-17-35)30(37)32-14-9-15-33-18-20-34(21-19-33)27-13-8-12-26(31)22-27/h2,4-5,8,10-13,22-23H,3,6-7,9,14-21H2,1H3,(H,32,37)
InChIKeyLFTMQJKIJXUZLM-UHFFFAOYSA-N
MW520.12 g/mol
LogP5.18
Rot. Bonds8

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide (PubChem CID 45278803) has the molecular formula C30H38ClN5O and a molecular weight of 520.12 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide
PubChem CID45278803
Molecular FormulaC30H38ClN5O
Molecular Weight520.12 g/mol
Exact Mass519.28
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1N1CCCCC1
InChIInChI=1S/C30H38ClN5O/c1-24-28(23-29(25-10-4-2-5-11-25)36(24)35-16-6-3-7-17-35)30(37)32-14-9-15-33-18-20-34(21-19-33)27-13-8-12-26(31)22-27/h2,4-5,8,10-13,22-23H,3,6-7,9,14-21H2,1H3,(H,32,37)
InChIKeyLFTMQJKIJXUZLM-UHFFFAOYSA-N
XLogP5.18
TPSA43.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.12
LogP ≤ 55.18
H-Bond Donors ≤ 51
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 N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide (CID 45278803) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1N1CCCCC1.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide?
The InChIKey is LFTMQJKIJXUZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O/c1-24-28(23-29(25-10-4-2-5-11-25)36(24)35-16-6-3-7-17-35)30(37)32-14-9-15-33-18-20-34(21-19-33)27-13-8-12-26(31)22-27/h2,4-5,8,10-13,22-23H,3,6-7,9,14-21H2,1H3,(H,32,37).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide has a molecular weight of 520.12 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide is sourced from PubChem (CID 45278803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).