(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide

C14H14ClF3N2O3 — CID 52941885

IUPAC(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide
SMILESCN1C(=O)COC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C14H14ClF3N2O3/c1-20-10(6-23-7-11(20)21)13(22)19-5-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1
InChIKeyAUZWZAYCELKNDY-JTQLQIEISA-N
MW350.72 g/mol
LogP1.83
Rot. Bonds3

About (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide

(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide (PubChem CID 52941885) has the molecular formula C14H14ClF3N2O3 and a molecular weight of 350.72 g/mol. Its IUPAC name is (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide
PubChem CID52941885
Molecular FormulaC14H14ClF3N2O3
Molecular Weight350.72 g/mol
Exact Mass350.06
IUPAC Name(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide
SMILESCN1C(=O)COC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C14H14ClF3N2O3/c1-20-10(6-23-7-11(20)21)13(22)19-5-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1
InChIKeyAUZWZAYCELKNDY-JTQLQIEISA-N
XLogP1.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.72
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 25020193
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(2-morpholin-4-ylethyl)-2-oxoimidazolidine-4-carboxamide
CID 52946708
N-[(2-chlorophenyl)methyl]-2-morpholin-4-ylacetamide
CID 2697528
N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-5-oxo-4-(phenylmethyl)-3-morpholinecarboxamide
CID 25020138
4-benzyl-N-[(2-chloro-4-fluorophenyl)methyl]-5-oxomorpholine-3-carboxamide
CID 25020189
(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 25020192
4-benzyl-N-[(2,4-dichlorophenyl)methyl]-5-oxomorpholine-3-carboxamide
CID 25020251
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(2-morpholin-4-ylethyl)-2-oxoimidazolidine-4-carboxamide
CID 25094348
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)-2-oxoimidazolidine-4-carboxamide
CID 59252128
(4R)-N-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 59362327
(4R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 68600659
(+-)-1-(2-Chloro-3-(trifluoromethyl)benzyl)-6-cyclopropylpiperazine-2,3-dione
CID 90402584

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide?
The IUPAC name of (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide (CID 52941885) is (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide is CN1C(=O)COC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide?
The InChIKey is AUZWZAYCELKNDY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14ClF3N2O3/c1-20-10(6-23-7-11(20)21)13(22)19-5-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1.
What are the key properties of (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide?
(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide has a molecular weight of 350.72 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide is sourced from PubChem (CID 52941885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).