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

C22H17F4N3O3 — CID 129273622

IUPAC(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2ncccc12
InChIInChI=1S/C22H17F4N3O3/c1-12-19(14-8-15(22(24,25)26)10-16(23)9-14)32-21(31)29(12)20(30)28-11-13-4-2-6-18-17(13)5-3-7-27-18/h2-10,12,19H,11H2,1H3,(H,28,30)/t12-,19-/m0/s1
InChIKeyIOJDKHFQSKJZSF-BUXKBTBVSA-N
MW447.39 g/mol
LogP5.18
Rot. Bonds3

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

(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide (PubChem CID 129273622) has the molecular formula C22H17F4N3O3 and a molecular weight of 447.39 g/mol. Its IUPAC name is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide
PubChem CID129273622
Molecular FormulaC22H17F4N3O3
Molecular Weight447.39 g/mol
Exact Mass447.12
IUPAC Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2ncccc12
InChIInChI=1S/C22H17F4N3O3/c1-12-19(14-8-15(22(24,25)26)10-16(23)9-14)32-21(31)29(12)20(30)28-11-13-4-2-6-18-17(13)5-3-7-27-18/h2-10,12,19H,11H2,1H3,(H,28,30)/t12-,19-/m0/s1
InChIKeyIOJDKHFQSKJZSF-BUXKBTBVSA-N
XLogP5.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide (CID 129273622) is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide is C[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2ncccc12.
What is the InChIKey of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide?
The InChIKey is IOJDKHFQSKJZSF-BUXKBTBVSA-N. The full InChI is InChI=1S/C22H17F4N3O3/c1-12-19(14-8-15(22(24,25)26)10-16(23)9-14)32-21(31)29(12)20(30)28-11-13-4-2-6-18-17(13)5-3-7-27-18/h2-10,12,19H,11H2,1H3,(H,28,30)/t12-,19-/m0/s1.
What are the key properties of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide has a molecular weight of 447.39 g/mol, XLogP of 5.18, 3 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-(quinolin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).