3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one

C35H34F2N2O3 — CID 21035795

IUPAC3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCc1ccc(C(Nc2ccc(F)cc2)C(CCC(C)c2ccc(F)cc2)C(=O)N2C(=O)OCC2c2ccccc2)cc1
InChIInChI=1S/C35H34F2N2O3/c1-23-8-11-27(12-9-23)33(38-30-19-17-29(37)18-20-30)31(21-10-24(2)25-13-15-28(36)16-14-25)34(40)39-32(22-42-35(39)41)26-6-4-3-5-7-26/h3-9,11-20,24,31-33,38H,10,21-22H2,1-2H3
InChIKeyNSSDSTJLOATTBZ-UHFFFAOYSA-N
MW568.66 g/mol
LogP8.35
Rot. Bonds10

About 3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one

3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 21035795) has the molecular formula C35H34F2N2O3 and a molecular weight of 568.66 g/mol. Its IUPAC name is 3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID21035795
Molecular FormulaC35H34F2N2O3
Molecular Weight568.66 g/mol
Exact Mass568.25
IUPAC Name3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCc1ccc(C(Nc2ccc(F)cc2)C(CCC(C)c2ccc(F)cc2)C(=O)N2C(=O)OCC2c2ccccc2)cc1
InChIInChI=1S/C35H34F2N2O3/c1-23-8-11-27(12-9-23)33(38-30-19-17-29(37)18-20-30)31(21-10-24(2)25-13-15-28(36)16-14-25)34(40)39-32(22-42-35(39)41)26-6-4-3-5-7-26/h3-9,11-20,24,31-33,38H,10,21-22H2,1-2H3
InChIKeyNSSDSTJLOATTBZ-UHFFFAOYSA-N
XLogP8.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 88993087
(4R)-3-[(2S,5S)-2-[(R)-(4-fluoroanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 124633394
(4S)-3-[(2S,5R)-2-[(R)-(4-fluoroanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 124931411
dichloromethane;(4S)-3-[(2R,5S)-2-[(S)-(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one;4-[(4-fluorophenyl)iminomethyl]phenol;sulfane;triiodovanadium
CID 157176901
4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile
CID 18374577
(4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 139094573
[4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid
CID 68837162
(4R)-3-[(3S)-3-(4-fluorophenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 59063674
(4S)-3-[(2S)-2-[(1R)-1-hydroxyethyl]hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134837890
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
(4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 71052206
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 21035795) is 3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one is Cc1ccc(C(Nc2ccc(F)cc2)C(CCC(C)c2ccc(F)cc2)C(=O)N2C(=O)OCC2c2ccccc2)cc1.
What is the InChIKey of 3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is NSSDSTJLOATTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N2O3/c1-23-8-11-27(12-9-23)33(38-30-19-17-29(37)18-20-30)31(21-10-24(2)25-13-15-28(36)16-14-25)34(40)39-32(22-42-35(39)41)26-6-4-3-5-7-26/h3-9,11-20,24,31-33,38H,10,21-22H2,1-2H3.
What are the key properties of 3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one?
3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 568.66 g/mol, XLogP of 8.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 21035795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).