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

C26H32F3N3O3 — CID 11698843

IUPAC[(6R,9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OC[C@@H](C)O)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C26H32F3N3O3/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/h7-10,13,16,20,22,33H,4-6,11-12,14-15H2,1-3H3/t16-,20+,22-/m1/s1
InChIKeyGQFVLRUQRWKMFC-QGCDCVKKSA-N
MW491.55 g/mol
LogP4.53
Rot. Bonds5

About [(6R,9aS)-6-[4-[(2R)-2-hydroxypropoxy]-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-[(2R)-2-hydroxypropoxy]-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 11698843) has the molecular formula C26H32F3N3O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is [(6R,9aS)-6-[4-[(2R)-2-hydroxypropoxy]-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-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID11698843
Molecular FormulaC26H32F3N3O3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Name[(6R,9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OC[C@@H](C)O)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C26H32F3N3O3/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/h7-10,13,16,20,22,33H,4-6,11-12,14-15H2,1-3H3/t16-,20+,22-/m1/s1
InChIKeyGQFVLRUQRWKMFC-QGCDCVKKSA-N
XLogP4.53
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(6R,9aS)-6-[4-[(2R)-2-hydroxypropoxy]-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-[(2R)-2-hydroxypropoxy]-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-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 11698843) is [(6R,9aS)-6-[4-[(2R)-2-hydroxypropoxy]-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-[(2R)-2-hydroxypropoxy]-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-[(2R)-2-hydroxypropoxy]-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(OC[C@@H](C)O)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-[(2R)-2-hydroxypropoxy]-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 GQFVLRUQRWKMFC-QGCDCVKKSA-N. The full InChI is InChI=1S/C26H32F3N3O3/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/h7-10,13,16,20,22,33H,4-6,11-12,14-15H2,1-3H3/t16-,20+,22-/m1/s1.
What are the key properties of [(6R,9aS)-6-[4-[(2R)-2-hydroxypropoxy]-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-[(2R)-2-hydroxypropoxy]-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 491.55 g/mol, XLogP of 4.53, 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-[(2R)-2-hydroxypropoxy]-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 11698843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).