[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate

C25H31ClF3N3O3 — CID 170308659

IUPAC[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCc1cc(C2CCC(N3C[C@H](COC(=O)C(F)(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C
InChIInChI=1S/C25H31ClF3N3O3/c1-16-11-23(30-31(16)2)18-5-9-20(10-6-18)32-13-22(15-35-24(33)25(27,28)29)34-14-21(32)12-17-3-7-19(26)8-4-17/h3-4,7-8,11,18,20-22H,5-6,9-10,12-15H2,1-2H3/t18?,20?,21-,22+/m0/s1
InChIKeyVJSNPDTZFJHWAF-WTXPMHKTSA-N
MW513.99 g/mol
LogP4.83
Rot. Bonds6

About [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate

[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 170308659) has the molecular formula C25H31ClF3N3O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID170308659
Molecular FormulaC25H31ClF3N3O3
Molecular Weight513.99 g/mol
Exact Mass513.20
IUPAC Name[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCc1cc(C2CCC(N3C[C@H](COC(=O)C(F)(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C
InChIInChI=1S/C25H31ClF3N3O3/c1-16-11-23(30-31(16)2)18-5-9-20(10-6-18)32-13-22(15-35-24(33)25(27,28)29)34-14-21(32)12-17-3-7-19(26)8-4-17/h3-4,7-8,11,18,20-22H,5-6,9-10,12-15H2,1-2H3/t18?,20?,21-,22+/m0/s1
InChIKeyVJSNPDTZFJHWAF-WTXPMHKTSA-N
XLogP4.83
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.99
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride
CID 170308623
methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
CID 170359132
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 170308675
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide
CID 169321127
[(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-1-yl] 2,2,2-trifluoroacetate
CID 170308600
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
CID 169320989
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 170308601
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid
CID 169320981
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(5-methyl-1H-pyrazol-3-yl)morpholine;hydrochloride
CID 170308634
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-ethyl-5-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320974
methyl (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-ethyl-5-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
CID 169321114
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320923

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate (CID 170308659) is [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate is Cc1cc(C2CCC(N3C[C@H](COC(=O)C(F)(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.
What is the InChIKey of [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is VJSNPDTZFJHWAF-WTXPMHKTSA-N. The full InChI is InChI=1S/C25H31ClF3N3O3/c1-16-11-23(30-31(16)2)18-5-9-20(10-6-18)32-13-22(15-35-24(33)25(27,28)29)34-14-21(32)12-17-3-7-19(26)8-4-17/h3-4,7-8,11,18,20-22H,5-6,9-10,12-15H2,1-2H3/t18?,20?,21-,22+/m0/s1.
What are the key properties of [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate?
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 513.99 g/mol, XLogP of 4.83, 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]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 170308659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).