(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide

C23H19F4N3O3 — CID 129273655

IUPAC(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1ccccc1-n1cccc1
InChIInChI=1S/C23H19F4N3O3/c1-14-20(16-10-17(23(25,26)27)12-18(24)11-16)33-22(32)30(14)21(31)28-13-15-6-2-3-7-19(15)29-8-4-5-9-29/h2-12,14,20H,13H2,1H3,(H,28,31)/t14-,20-/m0/s1
InChIKeyYBURTDQXAGGAFK-XOBRGWDASA-N
MW461.42 g/mol
LogP5.43
Rot. Bonds4

About (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide

(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide (PubChem CID 129273655) has the molecular formula C23H19F4N3O3 and a molecular weight of 461.42 g/mol. Its IUPAC name is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide
PubChem CID129273655
Molecular FormulaC23H19F4N3O3
Molecular Weight461.42 g/mol
Exact Mass461.14
IUPAC Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1ccccc1-n1cccc1
InChIInChI=1S/C23H19F4N3O3/c1-14-20(16-10-17(23(25,26)27)12-18(24)11-16)33-22(32)30(14)21(31)28-13-15-6-2-3-7-19(15)29-8-4-5-9-29/h2-12,14,20H,13H2,1H3,(H,28,31)/t14-,20-/m0/s1
InChIKeyYBURTDQXAGGAFK-XOBRGWDASA-N
XLogP5.43
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide with MolForge

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Related Compounds

tarocin A2
CID 118797941
US11141410, Example 1
CID 129249015
US11141410, Example 4
CID 129273420
US11141410, Example 15
CID 129273608
US11141410, Example 48
CID 129273657
US11141410, Example 2
CID 129273442
US11141410, Example 31
CID 129273448
US11141410, Example 98
CID 129273465
US11141410, Example 12
CID 129273609
US11141410, Example 10
CID 129273614
US11141410, Example 37
CID 129273622
US11141410, Example 35
CID 129273623

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide (CID 129273655) is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide is C[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1ccccc1-n1cccc1.
What is the InChIKey of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide?
The InChIKey is YBURTDQXAGGAFK-XOBRGWDASA-N. The full InChI is InChI=1S/C23H19F4N3O3/c1-14-20(16-10-17(23(25,26)27)12-18(24)11-16)33-22(32)30(14)21(31)28-13-15-6-2-3-7-19(15)29-8-4-5-9-29/h2-12,14,20H,13H2,1H3,(H,28,31)/t14-,20-/m0/s1.
What are the key properties of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide has a molecular weight of 461.42 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[(2-pyrrol-1-ylphenyl)methyl]-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).