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

C30H32FN3O — CID 11956447

IUPAC1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCCCN
InChIInChI=1S/C30H32FN3O/c1-21(2)28-27(30(35)33-25-13-7-4-8-14-25)26(22-11-5-3-6-12-22)29(34(28)20-10-9-19-32)23-15-17-24(31)18-16-23/h3-8,11-18,21H,9-10,19-20,32H2,1-2H3,(H,33,35)
InChIKeyIXRSUUGDVINMPV-UHFFFAOYSA-N
MW469.60 g/mol
LogP7.08
Rot. Bonds9

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

1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 11956447) has the molecular formula C30H32FN3O and a molecular weight of 469.60 g/mol. Its IUPAC name is 1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID11956447
Molecular FormulaC30H32FN3O
Molecular Weight469.60 g/mol
Exact Mass469.25
IUPAC Name1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCCCN
InChIInChI=1S/C30H32FN3O/c1-21(2)28-27(30(35)33-25-13-7-4-8-14-25)26(22-11-5-3-6-12-22)29(34(28)20-10-9-19-32)23-15-17-24(31)18-16-23/h3-8,11-18,21H,9-10,19-20,32H2,1-2H3,(H,33,35)
InChIKeyIXRSUUGDVINMPV-UHFFFAOYSA-N
XLogP7.08
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-1-pentyl-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 16751805
2,6-diaminohexanoic acid;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 10175674
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrole-3-carboxamide
CID 11956451
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-methoxyheptanoic acid
CID 122531815
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
calcium;ethane-1,2-diamine;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 173116354
3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate
CID 86643743
(5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid
CID 102459035
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434
methyl 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate
CID 153395042
5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 77313576
1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 102533789

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 11956447) is 1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCCCN.
What is the InChIKey of 1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is IXRSUUGDVINMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O/c1-21(2)28-27(30(35)33-25-13-7-4-8-14-25)26(22-11-5-3-6-12-22)29(34(28)20-10-9-19-32)23-15-17-24(31)18-16-23/h3-8,11-18,21H,9-10,19-20,32H2,1-2H3,(H,33,35).
What are the key properties of 1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 469.60 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 11956447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).