1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one

C26H30F3N3O3 — CID 11677549

IUPAC1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one
SMILESCC(=O)COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
InChIInChI=1S/C26H30F3N3O3/c1-16(33)15-35-23-9-8-21(17(2)18(23)3)22-6-4-5-20-14-31(11-12-32(20)22)25(34)19-7-10-24(30-13-19)26(27,28)29/h7-10,13,20,22H,4-6,11-12,14-15H2,1-3H3/t20-,22+/m0/s1
InChIKeyWAWGZWCYPBLMLU-RBBKRZOGSA-N
MW489.54 g/mol
LogP4.74
Rot. Bonds5

About 1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one

1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one (PubChem CID 11677549) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one.

Molecular Properties

Compound Name1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one
PubChem CID11677549
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one
SMILESCC(=O)COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
InChIInChI=1S/C26H30F3N3O3/c1-16(33)15-35-23-9-8-21(17(2)18(23)3)22-6-4-5-20-14-31(11-12-32(20)22)25(34)19-7-10-24(30-13-19)26(27,28)29/h7-10,13,20,22H,4-6,11-12,14-15H2,1-3H3/t20-,22+/m0/s1
InChIKeyWAWGZWCYPBLMLU-RBBKRZOGSA-N
XLogP4.74
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one?
The IUPAC name of 1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one (CID 11677549) is 1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one.
What is the SMILES notation for 1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one?
The canonical SMILES for 1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one is CC(=O)COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.
What is the InChIKey of 1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one?
The InChIKey is WAWGZWCYPBLMLU-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-16(33)15-35-23-9-8-21(17(2)18(23)3)22-6-4-5-20-14-31(11-12-32(20)22)25(34)19-7-10-24(30-13-19)26(27,28)29/h7-10,13,20,22H,4-6,11-12,14-15H2,1-3H3/t20-,22+/m0/s1.
What are the key properties of 1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one?
1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one has a molecular weight of 489.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one is sourced from PubChem (CID 11677549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).