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

C20H18ClF3N2O3 — CID 25020138

IUPAC4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)C1COCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H18ClF3N2O3/c21-18-14(7-4-8-15(18)20(22,23)24)9-25-19(28)16-11-29-12-17(27)26(16)10-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,25,28)
InChIKeyDGOQDQPGDKAZKV-UHFFFAOYSA-N
MW426.82 g/mol
LogP3.40
Rot. Bonds5

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

4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide (PubChem CID 25020138) has the molecular formula C20H18ClF3N2O3 and a molecular weight of 426.82 g/mol. Its IUPAC name is 4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide
PubChem CID25020138
Molecular FormulaC20H18ClF3N2O3
Molecular Weight426.82 g/mol
Exact Mass426.10
IUPAC Name4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)C1COCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H18ClF3N2O3/c21-18-14(7-4-8-15(18)20(22,23)24)9-25-19(28)16-11-29-12-17(27)26(16)10-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,25,28)
InChIKeyDGOQDQPGDKAZKV-UHFFFAOYSA-N
XLogP3.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 53.40
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
(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide
CID 52941885
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(2-morpholin-4-ylethyl)-2-oxoimidazolidine-4-carboxamide
CID 52946708
N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-6-oxo-1-(phenylmethyl)-2-piperidinecarboxamide
CID 25019702
4-benzyl-N-[(2-chloro-4-fluorophenyl)methyl]-5-oxomorpholine-3-carboxamide
CID 25020189
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-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 68600659
Acetamide, 2-(2-(4-((2-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride
CID 3068842
(2S)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide
CID 71450790
(2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide
CID 71459849

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide?
The IUPAC name of 4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide (CID 25020138) is 4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide.
What is the SMILES notation for 4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide?
The canonical SMILES for 4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1Cl)C1COCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide?
The InChIKey is DGOQDQPGDKAZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O3/c21-18-14(7-4-8-15(18)20(22,23)24)9-25-19(28)16-11-29-12-17(27)26(16)10-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,25,28).
What are the key properties of 4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide?
4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide has a molecular weight of 426.82 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxomorpholine-3-carboxamide is sourced from PubChem (CID 25020138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).