(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

C27H36ClF3N4O3 — CID 170308601

IUPAC(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
SMILESCc1cc(C2CCC(N3C[C@@H]4COCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35ClN4O.C2HF3O2/c1-18-13-25(27-28(18)2)20-5-9-22(10-6-20)30-16-24-17-31-12-11-29(24)15-23(30)14-19-3-7-21(26)8-4-19;3-2(4,5)1(6)7/h3-4,7-8,13,20,22-24H,5-6,9-12,14-17H2,1-2H3;(H,6,7)/t20?,22?,23-,24+;/m0./s1
InChIKeyINNYCQIKLSARKH-DGEDSRRFSA-N
MW557.06 g/mol
LogP4.67
Rot. Bonds4

About (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

(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 (PubChem CID 170308601) has the molecular formula C27H36ClF3N4O3 and a molecular weight of 557.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170308601
Molecular FormulaC27H36ClF3N4O3
Molecular Weight557.06 g/mol
Exact Mass556.24
IUPAC Name(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
SMILESCc1cc(C2CCC(N3C[C@@H]4COCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35ClN4O.C2HF3O2/c1-18-13-25(27-28(18)2)20-5-9-22(10-6-20)30-16-24-17-31-12-11-29(24)15-23(30)14-19-3-7-21(26)8-4-19;3-2(4,5)1(6)7/h3-4,7-8,13,20,22-24H,5-6,9-12,14-17H2,1-2H3;(H,6,7)/t20?,22?,23-,24+;/m0./s1
InChIKeyINNYCQIKLSARKH-DGEDSRRFSA-N
XLogP4.67
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.06
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

[(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]-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]morpholin-2-yl]methyl 2,2,2-trifluoroacetate
CID 170308659
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide
CID 169321127
methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
CID 170359132
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 169321023
tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane
CID 155577050
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155765909
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride
CID 170308623
(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
3-[4-[(7S,9aR)-7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765771

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C2CCC(N3C[C@@H]4COCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is INNYCQIKLSARKH-DGEDSRRFSA-N. The full InChI is InChI=1S/C25H35ClN4O.C2HF3O2/c1-18-13-25(27-28(18)2)20-5-9-22(10-6-20)30-16-24-17-31-12-11-29(24)15-23(30)14-19-3-7-21(26)8-4-19;3-2(4,5)1(6)7/h3-4,7-8,13,20,22-24H,5-6,9-12,14-17H2,1-2H3;(H,6,7)/t20?,22?,23-,24+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 557.06 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170308601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).