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

C32H31F2N3O3 — CID 42666460

IUPAC1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)CCc4ccccc4)CC3)c(C)n2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C32H31F2N3O3/c1-22-27(32(39)36-18-16-35(17-19-36)31(38)15-8-23-6-4-3-5-7-23)21-30(24-9-12-26(40-2)13-10-24)37(22)29-14-11-25(33)20-28(29)34/h3-7,9-14,20-21H,8,15-19H2,1-2H3
InChIKeyKKIUNRGIFVJXHE-UHFFFAOYSA-N
MW543.61 g/mol
LogP5.66
Rot. Bonds7

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

1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 42666460) has the molecular formula C32H31F2N3O3 and a molecular weight of 543.61 g/mol. Its IUPAC name is 1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID42666460
Molecular FormulaC32H31F2N3O3
Molecular Weight543.61 g/mol
Exact Mass543.23
IUPAC Name1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)CCc4ccccc4)CC3)c(C)n2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C32H31F2N3O3/c1-22-27(32(39)36-18-16-35(17-19-36)31(38)15-8-23-6-4-3-5-7-23)21-30(24-9-12-26(40-2)13-10-24)37(22)29-14-11-25(33)20-28(29)34/h3-7,9-14,20-21H,8,15-19H2,1-2H3
InChIKeyKKIUNRGIFVJXHE-UHFFFAOYSA-N
XLogP5.66
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 55.66
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

[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666461
[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 42785550
1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
CID 42791971
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
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 3993766
4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 3886209
(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42785490
N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3303047
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4273924
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
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866857

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 42666460) is 1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)CCc4ccccc4)CC3)c(C)n2-c2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is KKIUNRGIFVJXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O3/c1-22-27(32(39)36-18-16-35(17-19-36)31(38)15-8-23-6-4-3-5-7-23)21-30(24-9-12-26(40-2)13-10-24)37(22)29-14-11-25(33)20-28(29)34/h3-7,9-14,20-21H,8,15-19H2,1-2H3.
What are the key properties of 1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 543.61 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 42666460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).