[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone

C36H31F2N3O3 — CID 42666461

IUPAC[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)c(C)n2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C36H31F2N3O3/c1-24-31(23-34(27-12-15-30(44-2)16-13-27)41(24)33-17-14-29(37)22-32(33)38)36(43)40-20-18-39(19-21-40)35(42)28-10-8-26(9-11-28)25-6-4-3-5-7-25/h3-17,22-23H,18-21H2,1-2H3
InChIKeyKEEQHOKLGYPSOZ-UHFFFAOYSA-N
MW591.66 g/mol
LogP7.00
Rot. Bonds6

About [4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone

[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 42666461) has the molecular formula C36H31F2N3O3 and a molecular weight of 591.66 g/mol. Its IUPAC name is [4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID42666461
Molecular FormulaC36H31F2N3O3
Molecular Weight591.66 g/mol
Exact Mass591.23
IUPAC Name[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)c(C)n2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C36H31F2N3O3/c1-24-31(23-34(27-12-15-30(44-2)16-13-27)41(24)33-17-14-29(37)22-32(33)38)36(43)40-20-18-39(19-21-40)35(42)28-10-8-26(9-11-28)25-6-4-3-5-7-25/h3-17,22-23H,18-21H2,1-2H3
InChIKeyKEEQHOKLGYPSOZ-UHFFFAOYSA-N
XLogP7.00
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 42785550
1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 42666460
[4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42789043
3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42666459
N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3303047
4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 3886209
4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3891459
N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3987229
[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42792027
cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42791959
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42785490

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 42666461) is [4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)c(C)n2-c2ccc(F)cc2F)cc1.
What is the InChIKey of [4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is KEEQHOKLGYPSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N3O3/c1-24-31(23-34(27-12-15-30(44-2)16-13-27)41(24)33-17-14-29(37)22-32(33)38)36(43)40-20-18-39(19-21-40)35(42)28-10-8-26(9-11-28)25-6-4-3-5-7-25/h3-17,22-23H,18-21H2,1-2H3.
What are the key properties of [4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone?
[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 591.66 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 42666461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).