5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

C32H31FN2O2 — CID 58708288

IUPAC5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESC=CCC(=O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C32H31FN2O2/c1-4-11-27(36)20-21-35-30(22(2)3)29(32(37)34-26-14-9-6-10-15-26)28(23-12-7-5-8-13-23)31(35)24-16-18-25(33)19-17-24/h4-10,12-19,22H,1,11,20-21H2,2-3H3,(H,34,37)
InChIKeySFTXAXXCQBVXEP-UHFFFAOYSA-N
MW494.61 g/mol
LogP7.87
Rot. Bonds10

About 5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 58708288) has the molecular formula C32H31FN2O2 and a molecular weight of 494.61 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID58708288
Molecular FormulaC32H31FN2O2
Molecular Weight494.61 g/mol
Exact Mass494.24
IUPAC Name5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESC=CCC(=O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C32H31FN2O2/c1-4-11-27(36)20-21-35-30(22(2)3)29(32(37)34-26-14-9-6-10-15-26)28(23-12-7-5-8-13-23)31(35)24-16-18-25(33)19-17-24/h4-10,12-19,22H,1,11,20-21H2,2-3H3,(H,34,37)
InChIKeySFTXAXXCQBVXEP-UHFFFAOYSA-N
XLogP7.87
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-1-[(3S)-3-hydroxyhex-5-enyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 58708289
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxoheptanoic acid
CID 71751364
5-(4-fluorophenyl)-1-pentyl-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 16751805
1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 11956447
(5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid
CID 102459035
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrole-3-carboxamide
CID 11956451
1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 102533789
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;trihydrate
CID 66713564
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434
[(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
methyl 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate
CID 153395042

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 58708288) is 5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is C=CCC(=O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.
What is the InChIKey of 5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is SFTXAXXCQBVXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O2/c1-4-11-27(36)20-21-35-30(22(2)3)29(32(37)34-26-14-9-6-10-15-26)28(23-12-7-5-8-13-23)31(35)24-16-18-25(33)19-17-24/h4-10,12-19,22H,1,11,20-21H2,2-3H3,(H,34,37).
What are the key properties of 5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 494.61 g/mol, XLogP of 7.87, 10 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-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 58708288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).