5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide

C34H39FN2O5 — CID 142058881

IUPAC5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)CC(O)CCC(O)O
InChIInChI=1S/C34H39FN2O5/c1-22(2)32-31(34(42)36-26-11-7-4-8-12-26)30(23-9-5-3-6-10-23)33(24-13-15-25(35)16-14-24)37(32)20-19-28(39)21-27(38)17-18-29(40)41/h3-16,22,27-29,38-41H,17-21H2,1-2H3,(H,36,42)/t27?,28-/m1/s1
InChIKeyGVMXVHPVCIGTGS-PLYLYKGUSA-N
MW574.69 g/mol
LogP5.93
Rot. Bonds13

About 5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide

5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide (PubChem CID 142058881) has the molecular formula C34H39FN2O5 and a molecular weight of 574.69 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
PubChem CID142058881
Molecular FormulaC34H39FN2O5
Molecular Weight574.69 g/mol
Exact Mass574.28
IUPAC Name5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)CC(O)CCC(O)O
InChIInChI=1S/C34H39FN2O5/c1-22(2)32-31(34(42)36-26-11-7-4-8-12-26)30(23-9-5-3-6-10-23)33(24-13-15-25(35)16-14-24)37(32)20-19-28(39)21-27(38)17-18-29(40)41/h3-16,22,27-29,38-41H,17-21H2,1-2H3,(H,36,42)/t27?,28-/m1/s1
InChIKeyGVMXVHPVCIGTGS-PLYLYKGUSA-N
XLogP5.93
TPSA114.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;trihydrate
CID 66713564
1-(3,5-dihydroxy-8,8-dimethyl-7-oxononyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 149035447
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
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid
CID 75204412
calcium bis((3R,5R)-7-[3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-yl(2,3-13C2)pyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 10582141
sodium (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 46783619
azanium 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 73059202
1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 71655138
calcium;(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173224535
magnesium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);trihydrate
CID 24849182
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoic acid
CID 87481680

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide (CID 142058881) is 5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)CC(O)CCC(O)O.
What is the InChIKey of 5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide?
The InChIKey is GVMXVHPVCIGTGS-PLYLYKGUSA-N. The full InChI is InChI=1S/C34H39FN2O5/c1-22(2)32-31(34(42)36-26-11-7-4-8-12-26)30(23-9-5-3-6-10-23)33(24-13-15-25(35)16-14-24)37(32)20-19-28(39)21-27(38)17-18-29(40)41/h3-16,22,27-29,38-41H,17-21H2,1-2H3,(H,36,42)/t27?,28-/m1/s1.
What are the key properties of 5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide?
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide has a molecular weight of 574.69 g/mol, XLogP of 5.93, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide is sourced from PubChem (CID 142058881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).