5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

C35H39FN2O3 — CID 77313576

IUPAC5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(=O)CC(O)CC(C)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C35H39FN2O3/c1-23(2)33-32(35(41)37-29-13-9-6-10-14-29)31(26-11-7-5-8-12-26)34(27-15-17-28(36)18-16-27)38(33)20-19-24(3)21-30(40)22-25(4)39/h5-18,23-24,30,40H,19-22H2,1-4H3,(H,37,41)
InChIKeyWQZRXSYQRYGBAD-UHFFFAOYSA-N
MW554.71 g/mol
LogP8.09
Rot. Bonds12

About 5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 77313576) has the molecular formula C35H39FN2O3 and a molecular weight of 554.71 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID77313576
Molecular FormulaC35H39FN2O3
Molecular Weight554.71 g/mol
Exact Mass554.29
IUPAC Name5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(=O)CC(O)CC(C)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C35H39FN2O3/c1-23(2)33-32(35(41)37-29-13-9-6-10-14-29)31(26-11-7-5-8-12-26)34(27-15-17-28(36)18-16-27)38(33)20-19-24(3)21-30(40)22-25(4)39/h5-18,23-24,30,40H,19-22H2,1-4H3,(H,37,41)
InChIKeyWQZRXSYQRYGBAD-UHFFFAOYSA-N
XLogP8.09
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.71
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
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
(5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid
CID 102459035
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
1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 71655138
azanium 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 73059202
calcium;(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173224535
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;nitric acid
CID 75204291
magnesium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);trihydrate
CID 24849182

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 77313576) is 5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is CC(=O)CC(O)CC(C)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.
What is the InChIKey of 5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is WQZRXSYQRYGBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN2O3/c1-23(2)33-32(35(41)37-29-13-9-6-10-14-29)31(26-11-7-5-8-12-26)34(27-15-17-28(36)18-16-27)38(33)20-19-24(3)21-30(40)22-25(4)39/h5-18,23-24,30,40H,19-22H2,1-4H3,(H,37,41).
What are the key properties of 5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 554.71 g/mol, XLogP of 8.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 77313576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).