4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C29H25ClF2N4O2 — CID 3873522

IUPAC4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCc1c(C(=O)N2CCN(C(=O)Nc3ccccc3F)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C29H25ClF2N4O2/c1-19-24(18-27(20-9-11-21(30)12-10-20)36(19)23-6-4-5-22(31)17-23)28(37)34-13-15-35(16-14-34)29(38)33-26-8-3-2-7-25(26)32/h2-12,17-18H,13-16H2,1H3,(H,33,38)
InChIKeyILNZRNCXBQBVPE-UHFFFAOYSA-N
MW534.99 g/mol
LogP6.37
Rot. Bonds4

About 4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 3873522) has the molecular formula C29H25ClF2N4O2 and a molecular weight of 534.99 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID3873522
Molecular FormulaC29H25ClF2N4O2
Molecular Weight534.99 g/mol
Exact Mass534.16
IUPAC Name4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCc1c(C(=O)N2CCN(C(=O)Nc3ccccc3F)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C29H25ClF2N4O2/c1-19-24(18-27(20-9-11-21(30)12-10-20)36(19)23-6-4-5-22(31)17-23)28(37)34-13-15-35(16-14-34)29(38)33-26-8-3-2-7-25(26)32/h2-12,17-18H,13-16H2,1H3,(H,33,38)
InChIKeyILNZRNCXBQBVPE-UHFFFAOYSA-N
XLogP6.37
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42791676
2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 4620719
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4691657
[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 3638952
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 3993766
N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666417
N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3468122
N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789101
4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3891459
1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 3899954
[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 42785681

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 3873522) is 4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is Cc1c(C(=O)N2CCN(C(=O)Nc3ccccc3F)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is ILNZRNCXBQBVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2N4O2/c1-19-24(18-27(20-9-11-21(30)12-10-20)36(19)23-6-4-5-22(31)17-23)28(37)34-13-15-35(16-14-34)29(38)33-26-8-3-2-7-25(26)32/h2-12,17-18H,13-16H2,1H3,(H,33,38).
What are the key properties of 4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 534.99 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3873522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).