5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide

C28H29FN2O2 — CID 142950085

IUPAC5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESC=C/C(=C\C)NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CCC=O)c1C(C)C
InChIInChI=1S/C28H29FN2O2/c1-5-23(6-2)30-28(33)25-24(20-11-8-7-9-12-20)27(21-13-15-22(29)16-14-21)31(17-10-18-32)26(25)19(3)4/h5-9,11-16,18-19H,1,10,17H2,2-4H3,(H,30,33)/b23-6+
InChIKeySEUMHAXRRFCGPV-TXNBCWFRSA-N
MW444.55 g/mol
LogP6.49
Rot. Bonds9

About 5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide

5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 142950085) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID142950085
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESC=C/C(=C\C)NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CCC=O)c1C(C)C
InChIInChI=1S/C28H29FN2O2/c1-5-23(6-2)30-28(33)25-24(20-11-8-7-9-12-20)27(21-13-15-22(29)16-14-21)31(17-10-18-32)26(25)19(3)4/h5-9,11-16,18-19H,1,10,17H2,2-4H3,(H,30,33)/b23-6+
InChIKeySEUMHAXRRFCGPV-TXNBCWFRSA-N
XLogP6.49
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 142950117
5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 58708288
5-(4-fluorophenyl)-1-[(3S)-3-hydroxyhex-5-enyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 58708289
5-(4-fluorophenyl)-1-pentyl-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 16751805
5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 142950065
1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 102533789
1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 11956447
5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane
CID 158921899
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrole-3-carboxamide
CID 11956451
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
[(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate
CID 158305812
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 142950085) is 5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide is C=C/C(=C\C)NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CCC=O)c1C(C)C.
What is the InChIKey of 5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is SEUMHAXRRFCGPV-TXNBCWFRSA-N. The full InChI is InChI=1S/C28H29FN2O2/c1-5-23(6-2)30-28(33)25-24(20-11-8-7-9-12-20)27(21-13-15-22(29)16-14-21)31(17-10-18-32)26(25)19(3)4/h5-9,11-16,18-19H,1,10,17H2,2-4H3,(H,30,33)/b23-6+.
What are the key properties of 5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(3-oxopropyl)-N-[(3E)-penta-1,3-dien-3-yl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 142950085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).