8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine

C23H22ClF3N6O2 — CID 126599817

IUPAC8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine
SMILESCOc1nc(C2=NOCC3CN(c4ccc(Cl)cc4C(F)(F)F)CCN23)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22ClF3N6O2/c1-14-10-32(13-28-14)20-6-4-18(29-22(20)34-2)21-30-35-12-16-11-31(7-8-33(16)21)19-5-3-15(24)9-17(19)23(25,26)27/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3
InChIKeyNTLUWNNASRQWDA-UHFFFAOYSA-N
MW506.92 g/mol
LogP4.14
Rot. Bonds4

About 8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine

8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine (PubChem CID 126599817) has the molecular formula C23H22ClF3N6O2 and a molecular weight of 506.92 g/mol. Its IUPAC name is 8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine.

Molecular Properties

Compound Name8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine
PubChem CID126599817
Molecular FormulaC23H22ClF3N6O2
Molecular Weight506.92 g/mol
Exact Mass506.14
IUPAC Name8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine
SMILESCOc1nc(C2=NOCC3CN(c4ccc(Cl)cc4C(F)(F)F)CCN23)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22ClF3N6O2/c1-14-10-32(13-28-14)20-6-4-18(29-22(20)34-2)21-30-35-12-16-11-31(7-8-33(16)21)19-5-3-15(24)9-17(19)23(25,26)27/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3
InChIKeyNTLUWNNASRQWDA-UHFFFAOYSA-N
XLogP4.14
TPSA68.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.92
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine?
The IUPAC name of 8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine (CID 126599817) is 8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine.
What is the SMILES notation for 8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine?
The canonical SMILES for 8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine is COc1nc(C2=NOCC3CN(c4ccc(Cl)cc4C(F)(F)F)CCN23)ccc1-n1cnc(C)c1.
What is the InChIKey of 8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine?
The InChIKey is NTLUWNNASRQWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O2/c1-14-10-32(13-28-14)20-6-4-18(29-22(20)34-2)21-30-35-12-16-11-31(7-8-33(16)21)19-5-3-15(24)9-17(19)23(25,26)27/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3.
What are the key properties of 8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine?
8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine has a molecular weight of 506.92 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-chloro-2-(trifluoromethyl)phenyl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]oxadiazine is sourced from PubChem (CID 126599817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).