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

C30H34FN3O3 — CID 42791959

IUPACcyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)C4CCCCC4)CC3)c(C)n2-c2ccccc2F)cc1
InChIInChI=1S/C30H34FN3O3/c1-21-25(30(36)33-18-16-32(17-19-33)29(35)23-8-4-3-5-9-23)20-28(22-12-14-24(37-2)15-13-22)34(21)27-11-7-6-10-26(27)31/h6-7,10-15,20,23H,3-5,8-9,16-19H2,1-2H3
InChIKeyHZPHGTGSJFUBQY-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.47
Rot. Bonds5

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

cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 42791959) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
PubChem CID42791959
Molecular FormulaC30H34FN3O3
Molecular Weight503.62 g/mol
Exact Mass503.26
IUPAC Namecyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)C4CCCCC4)CC3)c(C)n2-c2ccccc2F)cc1
InChIInChI=1S/C30H34FN3O3/c1-21-25(30(36)33-18-16-32(17-19-33)29(35)23-8-4-3-5-9-23)20-28(22-12-14-24(37-2)15-13-22)34(21)27-11-7-6-10-26(27)31/h6-7,10-15,20,23H,3-5,8-9,16-19H2,1-2H3
InChIKeyHZPHGTGSJFUBQY-UHFFFAOYSA-N
XLogP5.47
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42785490
[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 42785550
N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3987229
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 7231060
1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
CID 42791971
[4-[5-(4-chlorophenyl)-2-methyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 3990372
[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666461
1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
N-cyclohexyl-4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42792081
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
[5-(4-chlorophenyl)-1-(2-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 7213262
4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3891459

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone (CID 42791959) is cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)C4CCCCC4)CC3)c(C)n2-c2ccccc2F)cc1.
What is the InChIKey of cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is HZPHGTGSJFUBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-21-25(30(36)33-18-16-32(17-19-33)29(35)23-8-4-3-5-9-23)20-28(22-12-14-24(37-2)15-13-22)34(21)27-11-7-6-10-26(27)31/h6-7,10-15,20,23H,3-5,8-9,16-19H2,1-2H3.
What are the key properties of cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 503.62 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42791959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).