(4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C31H27FN2O4 — CID 139492193

IUPAC(4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C(C[C@H](Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C31H27FN2O4/c32-25-13-15-26(16-14-25)33-28(23-11-17-27(18-12-23)37-20-22-7-3-1-4-8-22)19-30(35)34-29(21-38-31(34)36)24-9-5-2-6-10-24/h1-18,28-29,33H,19-21H2/t28-,29+/m0/s1
InChIKeyQUCLEOMFWSLPTJ-URLMMPGGSA-N
MW510.57 g/mol
LogP6.67
Rot. Bonds9

About (4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 139492193) has the molecular formula C31H27FN2O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is (4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID139492193
Molecular FormulaC31H27FN2O4
Molecular Weight510.57 g/mol
Exact Mass510.20
IUPAC Name(4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C(C[C@H](Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C31H27FN2O4/c32-25-13-15-26(16-14-25)33-28(23-11-17-27(18-12-23)37-20-22-7-3-1-4-8-22)19-30(35)34-29(21-38-31(34)36)24-9-5-2-6-10-24/h1-18,28-29,33H,19-21H2/t28-,29+/m0/s1
InChIKeyQUCLEOMFWSLPTJ-URLMMPGGSA-N
XLogP6.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 46944618
ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate
CID 75092145
(4R)-3-[(3S)-3-(4-fluorophenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 59063674
(4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 118374214
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(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
3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 21035795
(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
(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-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile
CID 18374577
4-benzyl-3-[3-(2,3-dihydro-1,2-oxazol-3-yl)-3-(4-phenylmethoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 67330497

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 139492193) is (4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is O=C(C[C@H](Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is QUCLEOMFWSLPTJ-URLMMPGGSA-N. The full InChI is InChI=1S/C31H27FN2O4/c32-25-13-15-26(16-14-25)33-28(23-11-17-27(18-12-23)37-20-22-7-3-1-4-8-22)19-30(35)34-29(21-38-31(34)36)24-9-5-2-6-10-24/h1-18,28-29,33H,19-21H2/t28-,29+/m0/s1.
What are the key properties of (4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 510.57 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 139492193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).