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

C21H19F6N3O3 — CID 129273628

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCc1cccnc1CCNC(=O)N1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C21H19F6N3O3/c1-11-4-3-6-28-16(11)5-7-29-18(31)30-12(2)17(33-19(30)32)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h3-4,6,8-10,12,17H,5,7H2,1-2H3,(H,29,31)/t12-,17-/m0/s1
InChIKeyWFVXRFVDJFYPRU-SJCJKPOMSA-N
MW475.39 g/mol
LogP5.26
Rot. Bonds4

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129273628) has the molecular formula C21H19F6N3O3 and a molecular weight of 475.39 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129273628
Molecular FormulaC21H19F6N3O3
Molecular Weight475.39 g/mol
Exact Mass475.13
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCc1cccnc1CCNC(=O)N1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C21H19F6N3O3/c1-11-4-3-6-28-16(11)5-7-29-18(31)30-12(2)17(33-19(30)32)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h3-4,6,8-10,12,17H,5,7H2,1-2H3,(H,29,31)/t12-,17-/m0/s1
InChIKeyWFVXRFVDJFYPRU-SJCJKPOMSA-N
XLogP5.26
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 55.26
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-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129273628) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide is Cc1cccnc1CCNC(=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-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is WFVXRFVDJFYPRU-SJCJKPOMSA-N. The full InChI is InChI=1S/C21H19F6N3O3/c1-11-4-3-6-28-16(11)5-7-29-18(31)30-12(2)17(33-19(30)32)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h3-4,6,8-10,12,17H,5,7H2,1-2H3,(H,29,31)/t12-,17-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 475.39 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).