(4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide

C30H22F3N3O4 — CID 98414746

IUPAC(4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESO=C(Nc1cccc([C@@H]2OC(=O)N(Cc3ccc(F)cc3)[C@@H]2C(=O)Nc2ccc(F)cc2)c1)c1ccc(F)cc1
InChIInChI=1S/C30H22F3N3O4/c31-21-8-4-18(5-9-21)17-36-26(29(38)34-24-14-12-23(33)13-15-24)27(40-30(36)39)20-2-1-3-25(16-20)35-28(37)19-6-10-22(32)11-7-19/h1-16,26-27H,17H2,(H,34,38)(H,35,37)/t26-,27-/m0/s1
InChIKeyYAJXZJXCWJUWOY-SVBPBHIXSA-N
MW545.52 g/mol
LogP6.06
Rot. Bonds7

About (4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide

(4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 98414746) has the molecular formula C30H22F3N3O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is (4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
PubChem CID98414746
Molecular FormulaC30H22F3N3O4
Molecular Weight545.52 g/mol
Exact Mass545.16
IUPAC Name(4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESO=C(Nc1cccc([C@@H]2OC(=O)N(Cc3ccc(F)cc3)[C@@H]2C(=O)Nc2ccc(F)cc2)c1)c1ccc(F)cc1
InChIInChI=1S/C30H22F3N3O4/c31-21-8-4-18(5-9-21)17-36-26(29(38)34-24-14-12-23(33)13-15-24)27(40-30(36)39)20-2-1-3-25(16-20)35-28(37)19-6-10-22(32)11-7-19/h1-16,26-27H,17H2,(H,34,38)(H,35,37)/t26-,27-/m0/s1
InChIKeyYAJXZJXCWJUWOY-SVBPBHIXSA-N
XLogP6.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-3-benzyl-N-(4-fluorophenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 93202166
(4S,5S)-5-(3-benzamidophenyl)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 93202500
3-benzyl-N-(4-fluorophenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 46021216
3-benzyl-N-(4-fluorophenyl)-5-[3-(furan-2-carbonylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 42841008
3-benzyl-N-ethyl-5-[3-[(4-fluorobenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 42841003
(4R,5S)-5-(3-benzamidophenyl)-N-(3-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 93202509
(4R,5S)-5-(3-benzamidophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-N-propyl-1,3-oxazolidine-4-carboxamide
CID 93201973
(4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide
CID 98423544
(4S,5R)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide
CID 98423546
3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 42840992
5-[4-[(4-fluorobenzoyl)amino]phenyl]-N-(3-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 46021477
(4R,5R)-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-propyl-1,3-oxazolidine-4-carboxamide
CID 93200773

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 98414746) is (4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is O=C(Nc1cccc([C@@H]2OC(=O)N(Cc3ccc(F)cc3)[C@@H]2C(=O)Nc2ccc(F)cc2)c1)c1ccc(F)cc1.
What is the InChIKey of (4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The InChIKey is YAJXZJXCWJUWOY-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H22F3N3O4/c31-21-8-4-18(5-9-21)17-36-26(29(38)34-24-14-12-23(33)13-15-24)27(40-30(36)39)20-2-1-3-25(16-20)35-28(37)19-6-10-22(32)11-7-19/h1-16,26-27H,17H2,(H,34,38)(H,35,37)/t26-,27-/m0/s1.
What are the key properties of (4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
(4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 545.52 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[3-[(4-fluorobenzoyl)amino]phenyl]-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 98414746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).