(2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide

C19H17F3N4O2 — CID 126611073

IUPAC(2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
SMILESC[C@H]1O[C@H](C(=O)Nc2ccc(N)cc2)CN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O2/c1-11-26(15-7-2-12(9-23)16(8-15)19(20,21)22)10-17(28-11)18(27)25-14-5-3-13(24)4-6-14/h2-8,11,17H,10,24H2,1H3,(H,25,27)/t11-,17+/m1/s1
InChIKeyGEICHYHRZDSGDT-DIFFPNOSSA-N
MW390.37 g/mol
LogP3.35
Rot. Bonds3

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

(2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide (PubChem CID 126611073) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is (2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
PubChem CID126611073
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name(2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
SMILESC[C@H]1O[C@H](C(=O)Nc2ccc(N)cc2)CN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O2/c1-11-26(15-7-2-12(9-23)16(8-15)19(20,21)22)10-17(28-11)18(27)25-14-5-3-13(24)4-6-14/h2-8,11,17H,10,24H2,1H3,(H,25,27)/t11-,17+/m1/s1
InChIKeyGEICHYHRZDSGDT-DIFFPNOSSA-N
XLogP3.35
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611072
N-(4-acetamidophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600166
(2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611091
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600633
(2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 69107964
N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide
CID 126611020
methyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611094
(2S)-N-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]phenyl]pyrrolidine-2-carboxamide
CID 126611039
N-(3-cyanophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600480
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600331
tert-butyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611092
4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide (CID 126611073) is (2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide is C[C@H]1O[C@H](C(=O)Nc2ccc(N)cc2)CN1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide?
The InChIKey is GEICHYHRZDSGDT-DIFFPNOSSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-11-26(15-7-2-12(9-23)16(8-15)19(20,21)22)10-17(28-11)18(27)25-14-5-3-13(24)4-6-14/h2-8,11,17H,10,24H2,1H3,(H,25,27)/t11-,17+/m1/s1.
What are the key properties of (2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide?
(2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide has a molecular weight of 390.37 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 126611073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).