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

C20H17F6N3O3 — CID 129273448

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCc1cccnc1CNC(=O)N1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C20H17F6N3O3/c1-10-4-3-5-27-15(10)9-28-17(30)29-11(2)16(32-18(29)31)12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h3-8,11,16H,9H2,1-2H3,(H,28,30)/t11-,16-/m0/s1
InChIKeySKASGOSPKZKVBO-ZBEGNZNMSA-N
MW461.36 g/mol
LogP5.22
Rot. Bonds3

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129273448) has the molecular formula C20H17F6N3O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129273448
Molecular FormulaC20H17F6N3O3
Molecular Weight461.36 g/mol
Exact Mass461.12
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCc1cccnc1CNC(=O)N1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C20H17F6N3O3/c1-10-4-3-5-27-15(10)9-28-17(30)29-11(2)16(32-18(29)31)12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h3-8,11,16H,9H2,1-2H3,(H,28,30)/t11-,16-/m0/s1
InChIKeySKASGOSPKZKVBO-ZBEGNZNMSA-N
XLogP5.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129273448) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide is Cc1cccnc1CNC(=O)N1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is SKASGOSPKZKVBO-ZBEGNZNMSA-N. The full InChI is InChI=1S/C20H17F6N3O3/c1-10-4-3-5-27-15(10)9-28-17(30)29-11(2)16(32-18(29)31)12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h3-8,11,16H,9H2,1-2H3,(H,28,30)/t11-,16-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 461.36 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).