1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

C31H30F2N2O3 — CID 102533789

IUPAC1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)[C@@H](F)C=O
InChIInChI=1S/C31H30F2N2O3/c1-20(2)29-28(31(38)34-24-11-7-4-8-12-24)27(21-9-5-3-6-10-21)30(22-13-15-23(32)16-14-22)35(29)18-17-26(37)25(33)19-36/h3-16,19-20,25-26,37H,17-18H2,1-2H3,(H,34,38)/t25-,26+/m0/s1
InChIKeyJBHVEIDWJSUVJT-IZZNHLLZSA-N
MW516.59 g/mol
LogP6.62
Rot. Bonds10

About 1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 102533789) has the molecular formula C31H30F2N2O3 and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID102533789
Molecular FormulaC31H30F2N2O3
Molecular Weight516.59 g/mol
Exact Mass516.22
IUPAC Name1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)[C@@H](F)C=O
InChIInChI=1S/C31H30F2N2O3/c1-20(2)29-28(31(38)34-24-11-7-4-8-12-24)27(21-9-5-3-6-10-21)30(22-13-15-23(32)16-14-22)35(29)18-17-26(37)25(33)19-36/h3-16,19-20,25-26,37H,17-18H2,1-2H3,(H,34,38)/t25-,26+/m0/s1
InChIKeyJBHVEIDWJSUVJT-IZZNHLLZSA-N
XLogP6.62
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
Atorva statin calcium EP Impurity J
CID 172641355
(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
(3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate
CID 140538435
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;trihydrate
CID 66713564
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoic acid
CID 87481680
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;propan-2-ol
CID 23654481
5-(4-fluorophenyl)-1-pentyl-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 16751805
chloro (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 155295866
sodium (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 46783619

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 102533789) is 1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-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)n1CC[C@@H](O)[C@@H](F)C=O.
What is the InChIKey of 1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is JBHVEIDWJSUVJT-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H30F2N2O3/c1-20(2)29-28(31(38)34-24-11-7-4-8-12-24)27(21-9-5-3-6-10-21)30(22-13-15-23(32)16-14-22)35(29)18-17-26(37)25(33)19-36/h3-16,19-20,25-26,37H,17-18H2,1-2H3,(H,34,38)/t25-,26+/m0/s1.
What are the key properties of 1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 102533789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).