(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide

C21H16F4N4O3 — CID 129273447

IUPAC(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2cncnc12
InChIInChI=1S/C21H16F4N4O3/c1-11-18(14-5-15(21(23,24)25)7-16(22)6-14)32-20(31)29(11)19(30)27-9-13-4-2-3-12-8-26-10-28-17(12)13/h2-8,10-11,18H,9H2,1H3,(H,27,30)/t11-,18-/m0/s1
InChIKeyFAGIVGDIUXORBK-VOJFVSQTSA-N
MW448.38 g/mol
LogP4.58
Rot. Bonds3

About (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide

(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide (PubChem CID 129273447) has the molecular formula C21H16F4N4O3 and a molecular weight of 448.38 g/mol. Its IUPAC name is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide
PubChem CID129273447
Molecular FormulaC21H16F4N4O3
Molecular Weight448.38 g/mol
Exact Mass448.12
IUPAC Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2cncnc12
InChIInChI=1S/C21H16F4N4O3/c1-11-18(14-5-15(21(23,24)25)7-16(22)6-14)32-20(31)29(11)19(30)27-9-13-4-2-3-12-8-26-10-28-17(12)13/h2-8,10-11,18H,9H2,1H3,(H,27,30)/t11-,18-/m0/s1
InChIKeyFAGIVGDIUXORBK-VOJFVSQTSA-N
XLogP4.58
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide (CID 129273447) is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-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-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-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)NCc1cccc2cncnc12.
What is the InChIKey of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide?
The InChIKey is FAGIVGDIUXORBK-VOJFVSQTSA-N. The full InChI is InChI=1S/C21H16F4N4O3/c1-11-18(14-5-15(21(23,24)25)7-16(22)6-14)32-20(31)29(11)19(30)27-9-13-4-2-3-12-8-26-10-28-17(12)13/h2-8,10-11,18H,9H2,1H3,(H,27,30)/t11-,18-/m0/s1.
What are the key properties of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide has a molecular weight of 448.38 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).