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

C22H16F6N4O3 — CID 129273614

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2nccnc12
InChIInChI=1S/C22H16F6N4O3/c1-11-18(13-7-14(21(23,24)25)9-15(8-13)22(26,27)28)35-20(34)32(11)19(33)31-10-12-3-2-4-16-17(12)30-6-5-29-16/h2-9,11,18H,10H2,1H3,(H,31,33)/t11-,18-/m0/s1
InChIKeyYHXXNNMVAKYOEP-VOJFVSQTSA-N
MW498.38 g/mol
LogP5.46
Rot. Bonds3

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide (PubChem CID 129273614) has the molecular formula C22H16F6N4O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide
PubChem CID129273614
Molecular FormulaC22H16F6N4O3
Molecular Weight498.38 g/mol
Exact Mass498.11
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2nccnc12
InChIInChI=1S/C22H16F6N4O3/c1-11-18(13-7-14(21(23,24)25)9-15(8-13)22(26,27)28)35-20(34)32(11)19(33)31-10-12-3-2-4-16-17(12)30-6-5-29-16/h2-9,11,18H,10H2,1H3,(H,31,33)/t11-,18-/m0/s1
InChIKeyYHXXNNMVAKYOEP-VOJFVSQTSA-N
XLogP5.46
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 53
CID 129273613
US11141410, Example 48
CID 129273657
US11141410, Example 97
CID 129249017
US11141410, Example 30
CID 129273447
US11141410, Example 31
CID 129273448
US11141410, Example 58
CID 129273452
US11141410, Example 98
CID 129273465
US11141410, Example 12
CID 129273609

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide (CID 129273614) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2nccnc12.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide?
The InChIKey is YHXXNNMVAKYOEP-VOJFVSQTSA-N. The full InChI is InChI=1S/C22H16F6N4O3/c1-11-18(13-7-14(21(23,24)25)9-15(8-13)22(26,27)28)35-20(34)32(11)19(33)31-10-12-3-2-4-16-17(12)30-6-5-29-16/h2-9,11,18H,10H2,1H3,(H,31,33)/t11-,18-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide has a molecular weight of 498.38 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinoxalin-5-ylmethyl)-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).