[(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C25H30F3N3O3 — CID 11641472

IUPAC[(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCCO)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C25H30F3N3O3/c1-16-17(2)22(34-13-12-32)8-7-20(16)21-5-3-4-19-15-30(10-11-31(19)21)24(33)18-6-9-23(29-14-18)25(26,27)28/h6-9,14,19,21,32H,3-5,10-13,15H2,1-2H3/t19-,21+/m0/s1
InChIKeyLLXOFZRGQVSNAP-PZJWPPBQSA-N
MW477.53 g/mol
LogP4.14
Rot. Bonds5

About [(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 11641472) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is [(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID11641472
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name[(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCCO)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C25H30F3N3O3/c1-16-17(2)22(34-13-12-32)8-7-20(16)21-5-3-4-19-15-30(10-11-31(19)21)24(33)18-6-9-23(29-14-18)25(26,27)28/h6-9,14,19,21,32H,3-5,10-13,15H2,1-2H3/t19-,21+/m0/s1
InChIKeyLLXOFZRGQVSNAP-PZJWPPBQSA-N
XLogP4.14
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 11641472) is [(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1c(OCCO)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C.
What is the InChIKey of [(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is LLXOFZRGQVSNAP-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-16-17(2)22(34-13-12-32)8-7-20(16)21-5-3-4-19-15-30(10-11-31(19)21)24(33)18-6-9-23(29-14-18)25(26,27)28/h6-9,14,19,21,32H,3-5,10-13,15H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of [(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 477.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 11641472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).