[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate

C16H19ClF3NO5S — CID 170308653

IUPAC[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate
SMILESCCS(=O)(=O)C[C@H]1CN(OC(=O)C(F)(F)F)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H19ClF3NO5S/c1-2-27(23,24)10-14-8-21(26-15(22)16(18,19)20)13(9-25-14)7-11-3-5-12(17)6-4-11/h3-6,13-14H,2,7-10H2,1H3/t13-,14+/m0/s1
InChIKeyZCXJHTWCROIZKW-UONOGXRCSA-N
MW429.84 g/mol
LogP2.41
Rot. Bonds6

About [(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate

[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 170308653) has the molecular formula C16H19ClF3NO5S and a molecular weight of 429.84 g/mol. Its IUPAC name is [(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate
PubChem CID170308653
Molecular FormulaC16H19ClF3NO5S
Molecular Weight429.84 g/mol
Exact Mass429.06
IUPAC Name[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate
SMILESCCS(=O)(=O)C[C@H]1CN(OC(=O)C(F)(F)F)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H19ClF3NO5S/c1-2-27(23,24)10-14-8-21(26-15(22)16(18,19)20)13(9-25-14)7-11-3-5-12(17)6-4-11/h3-6,13-14H,2,7-10H2,1H3/t13-,14+/m0/s1
InChIKeyZCXJHTWCROIZKW-UONOGXRCSA-N
XLogP2.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-fluoropropan-2-yl)morpholine-4-carboxylate
CID 155765780
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-ethylmorpholin-2-yl]methanol
CID 170360142
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate
CID 170308659
[(2S)-5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 126652448
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
CID 169320989
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid
CID 170308609
(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine
CID 169323678
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2-oxopiperidin-1-yl)methyl]morpholine-4-carboxylate
CID 155765936
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320923
tert-butyl (2R)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155576982
tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155765993
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane
CID 170197281

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate (CID 170308653) is [(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate is CCS(=O)(=O)C[C@H]1CN(OC(=O)C(F)(F)F)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of [(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZCXJHTWCROIZKW-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19ClF3NO5S/c1-2-27(23,24)10-14-8-21(26-15(22)16(18,19)20)13(9-25-14)7-11-3-5-12(17)6-4-11/h3-6,13-14H,2,7-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of [(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate?
[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 429.84 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170308653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).