(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one

C27H30FNO3 — CID 71025930

IUPAC(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCc1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@H]2C[C@H](O)CC(=O)O2)c1C(C)C
InChIInChI=1S/C27H30FNO3/c1-17(2)26-18(3)25(19-7-5-4-6-8-19)27(20-9-11-21(28)12-10-20)29(26)14-13-23-15-22(30)16-24(31)32-23/h4-12,17,22-23,30H,13-16H2,1-3H3/t22-,23-/m0/s1
InChIKeyDSEVRJXZAWIVPJ-GOTSBHOMSA-N
MW435.54 g/mol
LogP5.85
Rot. Bonds6

About (4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one

(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 71025930) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is (4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID71025930
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCc1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@H]2C[C@H](O)CC(=O)O2)c1C(C)C
InChIInChI=1S/C27H30FNO3/c1-17(2)26-18(3)25(19-7-5-4-6-8-19)27(20-9-11-21(28)12-10-20)29(26)14-13-23-15-22(30)16-24(31)32-23/h4-12,17,22-23,30H,13-16H2,1-3H3/t22-,23-/m0/s1
InChIKeyDSEVRJXZAWIVPJ-GOTSBHOMSA-N
XLogP5.85
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 151790260
(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
(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,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(1-phenylethyl)pyrrole-3-carboxamide
CID 142640579
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-[(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-[(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
(4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one
CID 54515275
6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 19773241
(4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 70357128
5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 22894759

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 71025930) is (4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is Cc1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@H]2C[C@H](O)CC(=O)O2)c1C(C)C.
What is the InChIKey of (4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is DSEVRJXZAWIVPJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-17(2)26-18(3)25(19-7-5-4-6-8-19)27(20-9-11-21(28)12-10-20)29(26)14-13-23-15-22(30)16-24(31)32-23/h4-12,17,22-23,30H,13-16H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of (4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 435.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 71025930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).