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

C28H32FN3O3 — CID 46127271

IUPAC1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(=O)C(C)(C)C)CC3)c(C)n2-c2ccccc2F)c1
InChIInChI=1S/C28H32FN3O3/c1-19-22(26(33)30-13-15-31(16-14-30)27(34)28(2,3)4)18-25(20-9-8-10-21(17-20)35-5)32(19)24-12-7-6-11-23(24)29/h6-12,17-18H,13-16H2,1-5H3
InChIKeyKSTQPIFHFGFFIE-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.93
Rot. Bonds4

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

1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 46127271) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID46127271
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(=O)C(C)(C)C)CC3)c(C)n2-c2ccccc2F)c1
InChIInChI=1S/C28H32FN3O3/c1-19-22(26(33)30-13-15-31(16-14-30)27(34)28(2,3)4)18-25(20-9-8-10-21(17-20)35-5)32(19)24-12-7-6-11-23(24)29/h6-12,17-18H,13-16H2,1-5H3
InChIKeyKSTQPIFHFGFFIE-UHFFFAOYSA-N
XLogP4.93
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 46127271) is 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is COc1cccc(-c2cc(C(=O)N3CCN(C(=O)C(C)(C)C)CC3)c(C)n2-c2ccccc2F)c1.
What is the InChIKey of 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is KSTQPIFHFGFFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-19-22(26(33)30-13-15-31(16-14-30)27(34)28(2,3)4)18-25(20-9-8-10-21(17-20)35-5)32(19)24-12-7-6-11-23(24)29/h6-12,17-18H,13-16H2,1-5H3.
What are the key properties of 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 477.58 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 46127271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).