N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide

C31H32ClFN4O — CID 45278884

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C31H32ClFN4O/c1-23-29(22-30(24-7-3-2-4-8-24)37(23)27-13-11-26(33)12-14-27)31(38)34-15-6-16-35-17-19-36(20-18-35)28-10-5-9-25(32)21-28/h2-5,7-14,21-22H,6,15-20H2,1H3,(H,34,38)
InChIKeySFAXUTJKZSKGCN-UHFFFAOYSA-N
MW531.08 g/mol
LogP6.19
Rot. Bonds8

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide (PubChem CID 45278884) has the molecular formula C31H32ClFN4O and a molecular weight of 531.08 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
PubChem CID45278884
Molecular FormulaC31H32ClFN4O
Molecular Weight531.08 g/mol
Exact Mass530.22
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C31H32ClFN4O/c1-23-29(22-30(24-7-3-2-4-8-24)37(23)27-13-11-26(33)12-14-27)31(38)34-15-6-16-35-17-19-36(20-18-35)28-10-5-9-25(32)21-28/h2-5,7-14,21-22H,6,15-20H2,1H3,(H,34,38)
InChIKeySFAXUTJKZSKGCN-UHFFFAOYSA-N
XLogP6.19
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'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]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide (CID 45278884) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide?
The InChIKey is SFAXUTJKZSKGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O/c1-23-29(22-30(24-7-3-2-4-8-24)37(23)27-13-11-26(33)12-14-27)31(38)34-15-6-16-35-17-19-36(20-18-35)28-10-5-9-25(32)21-28/h2-5,7-14,21-22H,6,15-20H2,1H3,(H,34,38).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide has a molecular weight of 531.08 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45278884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).