(6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one

C35H37FN2O3 — CID 146312470

IUPAC(6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESC/C=C(\Nc1ccccc1)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@@H]2CC(O)CC(=O)O2)c1C(C)C
InChIInChI=1S/C35H37FN2O3/c1-4-30(37-27-13-9-6-10-14-27)33-32(24-11-7-5-8-12-24)35(25-15-17-26(36)18-16-25)38(34(33)23(2)3)20-19-29-21-28(39)22-31(40)41-29/h4-18,23,28-29,37,39H,19-22H2,1-3H3/b30-4-/t28?,29-/m1/s1
InChIKeyKLTIFLFXSQFGJR-SRLYQHNMSA-N
MW552.69 g/mol
LogP8.01
Rot. Bonds9

About (6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one

(6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 146312470) has the molecular formula C35H37FN2O3 and a molecular weight of 552.69 g/mol. Its IUPAC name is (6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID146312470
Molecular FormulaC35H37FN2O3
Molecular Weight552.69 g/mol
Exact Mass552.28
IUPAC Name(6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESC/C=C(\Nc1ccccc1)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@@H]2CC(O)CC(=O)O2)c1C(C)C
InChIInChI=1S/C35H37FN2O3/c1-4-30(37-27-13-9-6-10-14-27)33-32(24-11-7-5-8-12-24)35(25-15-17-26(36)18-16-25)38(34(33)23(2)3)20-19-29-21-28(39)22-31(40)41-29/h4-18,23,28-29,37,39H,19-22H2,1-3H3/b30-4-/t28?,29-/m1/s1
InChIKeyKLTIFLFXSQFGJR-SRLYQHNMSA-N
XLogP8.01
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(1-phenylethyl)pyrrole-3-carboxamide
CID 142640579
(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 71025930
(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 151790260
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-phenyl-N-(4-phenylmethoxyphenyl)-2-propan-2-ylpyrrole-3-carboxamide
CID 15229008
5-(4-fluorophenyl)-1-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 157075928
5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide
CID 54102812
5-(4-fluorophenyl)-N-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 71515045
5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 22894759
(4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 54066102
5-(4-fluorophenyl)-1-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dioxoheptanoic acid
CID 160893628
5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane
CID 158921899
propan-2-yl 2-[(6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71029853

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 146312470) is (6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is C/C=C(\Nc1ccccc1)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@@H]2CC(O)CC(=O)O2)c1C(C)C.
What is the InChIKey of (6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is KLTIFLFXSQFGJR-SRLYQHNMSA-N. The full InChI is InChI=1S/C35H37FN2O3/c1-4-30(37-27-13-9-6-10-14-27)33-32(24-11-7-5-8-12-24)35(25-15-17-26(36)18-16-25)38(34(33)23(2)3)20-19-29-21-28(39)22-31(40)41-29/h4-18,23,28-29,37,39H,19-22H2,1-3H3/b30-4-/t28?,29-/m1/s1.
What are the key properties of (6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
(6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 552.69 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 146312470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).