1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone

C30H27ClFN3O3 — CID 3323610

IUPAC1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1c(C(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C30H27ClFN3O3/c1-21-27(19-28(22-10-12-23(31)13-11-22)35(21)25-7-5-6-24(32)18-25)30(37)34-16-14-33(15-17-34)29(36)20-38-26-8-3-2-4-9-26/h2-13,18-19H,14-17,20H2,1H3
InChIKeyLYSNSOIWMQCOGE-UHFFFAOYSA-N
MW532.02 g/mol
LogP5.61
Rot. Bonds6

About 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 3323610) has the molecular formula C30H27ClFN3O3 and a molecular weight of 532.02 g/mol. Its IUPAC name is 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID3323610
Molecular FormulaC30H27ClFN3O3
Molecular Weight532.02 g/mol
Exact Mass531.17
IUPAC Name1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1c(C(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C30H27ClFN3O3/c1-21-27(19-28(22-10-12-23(31)13-11-22)35(21)25-7-5-6-24(32)18-25)30(37)34-16-14-33(15-17-34)29(36)20-38-26-8-3-2-4-9-26/h2-13,18-19H,14-17,20H2,1H3
InChIKeyLYSNSOIWMQCOGE-UHFFFAOYSA-N
XLogP5.61
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone with MolForge

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Related Compounds

N-{(3r)-1-[(4-Chlorophenyl)methyl]pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4-Carboxamide
CID 129318961
5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 72204598
5-(5-Chloro-2-methyl-phenyl)-6-(4-chloro-phenyl)-3-fluoro-1-isopropyl-2-(2-methoxy-phenyl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
CID 72205539
(5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)(4-(2-methoxyphenyl)piperazin-1-yl)methanone
CID 54584865
[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]-[4-(2-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]methanone
CID 71511182
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N,N-diethylpyridine-2-carboxamide
CID 71519480
[4-(3-Chlorophenyl)piperazin-1-yl]-[2-ethyl-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]methanone
CID 71511392
6-(4-Chloro-phenyl)-1-isopropyl-2-(2-methoxy-phenyl)-5-(tetrahydro-pyran-4-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
CID 72205159
[6-[[5-Chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 71519328
[4-(3-Chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-propyl-1,3-oxazol-5-yl]methanone
CID 71511457
[4-(3-Chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone
CID 72736871
[4-[1-(2-Fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone
CID 3270686

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone (CID 3323610) is 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone is Cc1c(C(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1.
What is the InChIKey of 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is LYSNSOIWMQCOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O3/c1-21-27(19-28(22-10-12-23(31)13-11-22)35(21)25-7-5-6-24(32)18-25)30(37)34-16-14-33(15-17-34)29(36)20-38-26-8-3-2-4-9-26/h2-13,18-19H,14-17,20H2,1H3.
What are the key properties of 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 532.02 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 3323610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).