[(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

C27H34ClF3N4O3 — CID 170308600

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]oxazin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(C2CCC(N3C[C@@H]4C(OC(=O)C(F)(F)F)OCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C
InChIInChI=1S/C27H34ClF3N4O3/c1-17-13-23(32-33(17)2)19-5-9-21(10-6-19)35-16-24-25(38-26(36)27(29,30)31)37-12-11-34(24)15-22(35)14-18-3-7-20(28)8-4-18/h3-4,7-8,13,19,21-22,24-25H,5-6,9-12,14-16H2,1-2H3/t19?,21?,22-,24+,25?/m0/s1
InChIKeyNNFXWOIINKAMPQ-VJQHWGIBSA-N
MW555.04 g/mol
LogP4.47
Rot. Bonds5

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]oxazin-1-yl] 2,2,2-trifluoroacetate

[(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 (PubChem CID 170308600) has the molecular formula C27H34ClF3N4O3 and a molecular weight of 555.04 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]oxazin-1-yl] 2,2,2-trifluoroacetate.

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]oxazin-1-yl] 2,2,2-trifluoroacetate
PubChem CID170308600
Molecular FormulaC27H34ClF3N4O3
Molecular Weight555.04 g/mol
Exact Mass554.23
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]oxazin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(C2CCC(N3C[C@@H]4C(OC(=O)C(F)(F)F)OCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C
InChIInChI=1S/C27H34ClF3N4O3/c1-17-13-23(32-33(17)2)19-5-9-21(10-6-19)35-16-24-25(38-26(36)27(29,30)31)37-12-11-34(24)15-22(35)14-18-3-7-20(28)8-4-18/h3-4,7-8,13,19,21-22,24-25H,5-6,9-12,14-16H2,1-2H3/t19?,21?,22-,24+,25?/m0/s1
InChIKeyNNFXWOIINKAMPQ-VJQHWGIBSA-N
XLogP4.47
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.04
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]oxazin-1-yl] 2,2,2-trifluoroacetate with MolForge

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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]oxazin-1-yl] 2,2,2-trifluoroacetate?
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]oxazin-1-yl] 2,2,2-trifluoroacetate (CID 170308600) 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]oxazin-1-yl] 2,2,2-trifluoroacetate.
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]oxazin-1-yl] 2,2,2-trifluoroacetate?
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]oxazin-1-yl] 2,2,2-trifluoroacetate is Cc1cc(C2CCC(N3C[C@@H]4C(OC(=O)C(F)(F)F)OCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.
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]oxazin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is NNFXWOIINKAMPQ-VJQHWGIBSA-N. The full InChI is InChI=1S/C27H34ClF3N4O3/c1-17-13-23(32-33(17)2)19-5-9-21(10-6-19)35-16-24-25(38-26(36)27(29,30)31)37-12-11-34(24)15-22(35)14-18-3-7-20(28)8-4-18/h3-4,7-8,13,19,21-22,24-25H,5-6,9-12,14-16H2,1-2H3/t19?,21?,22-,24+,25?/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]oxazin-1-yl] 2,2,2-trifluoroacetate?
[(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 has a molecular weight of 555.04 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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]oxazin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170308600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).