[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone

C36H40FN3O3 — CID 3270686

IUPAC[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone
SMILESCCCCCCc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4cccc(OC)c4)n(-c4ccccc4F)c3C)CC2)cc1
InChIInChI=1S/C36H40FN3O3/c1-4-5-6-7-11-27-16-18-28(19-17-27)35(41)38-20-22-39(23-21-38)36(42)31-25-34(29-12-10-13-30(24-29)43-3)40(26(31)2)33-15-9-8-14-32(33)37/h8-10,12-19,24-25H,4-7,11,20-23H2,1-3H3
InChIKeyBVCCGKSVNPFFAO-UHFFFAOYSA-N
MW581.73 g/mol
LogP7.32
Rot. Bonds10

About [4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone

[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone (PubChem CID 3270686) has the molecular formula C36H40FN3O3 and a molecular weight of 581.73 g/mol. Its IUPAC name is [4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone.

Molecular Properties

Compound Name[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone
PubChem CID3270686
Molecular FormulaC36H40FN3O3
Molecular Weight581.73 g/mol
Exact Mass581.31
IUPAC Name[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone
SMILESCCCCCCc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4cccc(OC)c4)n(-c4ccccc4F)c3C)CC2)cc1
InChIInChI=1S/C36H40FN3O3/c1-4-5-6-7-11-27-16-18-28(19-17-27)35(41)38-20-22-39(23-21-38)36(42)31-25-34(29-12-10-13-30(24-29)43-3)40(26(31)2)33-15-9-8-14-32(33)37/h8-10,12-19,24-25H,4-7,11,20-23H2,1-3H3
InChIKeyBVCCGKSVNPFFAO-UHFFFAOYSA-N
XLogP7.32
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 57.32
H-Bond Donors ≤ 50
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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Related Compounds

N-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 49863743
N-(3-(4-(3-Methoxyphenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 49863774
N-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide
CID 50898669
3-(3-methoxyphenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 66605151
[4-(3-Methoxybenzoyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone
CID 122189057
4-(3-methoxyphenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 122191224
(5-methoxy-2-methyl-1-phenyl-1H-indol-3-yl)(4-methylpiperazin-1-yl)methanone
CID 651155
(4-Benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone
CID 1292979
N-(4-methoxyphenyl)-2-methyl-1,5-diphenylpyrrole-3-carboxamide
CID 2742316
ethyl 1-[2-(4-methoxy-N-methylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3580045
3-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]-N-(4-ethoxyphenyl)propanamide
CID 5061569
ethyl 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 12005408

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone?
The IUPAC name of [4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone (CID 3270686) is [4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone.
What is the SMILES notation for [4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone?
The canonical SMILES for [4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone is CCCCCCc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4cccc(OC)c4)n(-c4ccccc4F)c3C)CC2)cc1.
What is the InChIKey of [4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone?
The InChIKey is BVCCGKSVNPFFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN3O3/c1-4-5-6-7-11-27-16-18-28(19-17-27)35(41)38-20-22-39(23-21-38)36(42)31-25-34(29-12-10-13-30(24-29)43-3)40(26(31)2)33-15-9-8-14-32(33)37/h8-10,12-19,24-25H,4-7,11,20-23H2,1-3H3.
What are the key properties of [4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone?
[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone has a molecular weight of 581.73 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-hexylphenyl)methanone is sourced from PubChem (CID 3270686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).