[(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate

C36H37FN2O3 — CID 158305812

IUPAC[(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate
SMILESC=CC[C@@H](CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C)OC(=O)C=CC
InChIInChI=1S/C36H37FN2O3/c1-5-13-30(42-31(40)14-6-2)23-24-39-34(25(3)4)33(36(41)38-29-17-11-8-12-18-29)32(26-15-9-7-10-16-26)35(39)27-19-21-28(37)22-20-27/h5-12,14-22,25,30H,1,13,23-24H2,2-4H3,(H,38,41)/t30-/m0/s1
InChIKeyUINXLGJXOJFLBM-PMERELPUSA-N
MW564.70 g/mol
LogP8.79
Rot. Bonds12

About [(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate

[(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate (PubChem CID 158305812) has the molecular formula C36H37FN2O3 and a molecular weight of 564.70 g/mol. Its IUPAC name is [(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate.

Molecular Properties

Compound Name[(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate
PubChem CID158305812
Molecular FormulaC36H37FN2O3
Molecular Weight564.70 g/mol
Exact Mass564.28
IUPAC Name[(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate
SMILESC=CC[C@@H](CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C)OC(=O)C=CC
InChIInChI=1S/C36H37FN2O3/c1-5-13-30(42-31(40)14-6-2)23-24-39-34(25(3)4)33(36(41)38-29-17-11-8-12-18-29)32(26-15-9-7-10-16-26)35(39)27-19-21-28(37)22-20-27/h5-12,14-22,25,30H,1,13,23-24H2,2-4H3,(H,38,41)/t30-/m0/s1
InChIKeyUINXLGJXOJFLBM-PMERELPUSA-N
XLogP8.79
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate
CID 151067737
5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 58708288
Atorva statin calcium EP Impurity J
CID 172641355
1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 102533789
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
[(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 142859391
5-(4-fluorophenyl)-1-pentyl-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 16751805
5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 142950117
(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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate?
The IUPAC name of [(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) is [(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate.
What is the SMILES notation for [(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate?
The canonical SMILES for [(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate is C=CC[C@@H](CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C)OC(=O)C=CC.
What is the InChIKey of [(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate?
The InChIKey is UINXLGJXOJFLBM-PMERELPUSA-N. The full InChI is InChI=1S/C36H37FN2O3/c1-5-13-30(42-31(40)14-6-2)23-24-39-34(25(3)4)33(36(41)38-29-17-11-8-12-18-29)32(26-15-9-7-10-16-26)35(39)27-19-21-28(37)22-20-27/h5-12,14-22,25,30H,1,13,23-24H2,2-4H3,(H,38,41)/t30-/m0/s1.
What are the key properties of [(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate?
[(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate has a molecular weight of 564.70 g/mol, XLogP of 8.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]hex-5-en-3-yl] but-2-enoate is sourced from PubChem (CID 158305812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).