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

C28H37F3N4O2 — CID 58588697

IUPAC[(6R,9aS)-6-[4-[3-(ethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCNCCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
InChIInChI=1S/C28H37F3N4O2/c1-4-32-13-6-16-37-25-11-10-23(19(2)20(25)3)24-8-5-7-22-18-34(14-15-35(22)24)27(36)21-9-12-26(33-17-21)28(29,30)31/h9-12,17,22,24,32H,4-8,13-16,18H2,1-3H3/t22-,24+/m0/s1
InChIKeyDFLRRWVHQFBYEX-LADGPHEKSA-N
MW518.62 g/mol
LogP5.15
Rot. Bonds8

About [(6R,9aS)-6-[4-[3-(ethylamino)propoxy]-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-[3-(ethylamino)propoxy]-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 58588697) has the molecular formula C28H37F3N4O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is [(6R,9aS)-6-[4-[3-(ethylamino)propoxy]-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-[3-(ethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID58588697
Molecular FormulaC28H37F3N4O2
Molecular Weight518.62 g/mol
Exact Mass518.29
IUPAC Name[(6R,9aS)-6-[4-[3-(ethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCNCCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
InChIInChI=1S/C28H37F3N4O2/c1-4-32-13-6-16-37-25-11-10-23(19(2)20(25)3)24-8-5-7-22-18-34(14-15-35(22)24)27(36)21-9-12-26(33-17-21)28(29,30)31/h9-12,17,22,24,32H,4-8,13-16,18H2,1-3H3/t22-,24+/m0/s1
InChIKeyDFLRRWVHQFBYEX-LADGPHEKSA-N
XLogP5.15
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(6R,9aS)-6-[4-[3-(ethylamino)propoxy]-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-[3-(ethylamino)propoxy]-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-[3-(ethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 58588697) is [(6R,9aS)-6-[4-[3-(ethylamino)propoxy]-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-[3-(ethylamino)propoxy]-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-[3-(ethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is CCNCCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.
What is the InChIKey of [(6R,9aS)-6-[4-[3-(ethylamino)propoxy]-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 DFLRRWVHQFBYEX-LADGPHEKSA-N. The full InChI is InChI=1S/C28H37F3N4O2/c1-4-32-13-6-16-37-25-11-10-23(19(2)20(25)3)24-8-5-7-22-18-34(14-15-35(22)24)27(36)21-9-12-26(33-17-21)28(29,30)31/h9-12,17,22,24,32H,4-8,13-16,18H2,1-3H3/t22-,24+/m0/s1.
What are the key properties of [(6R,9aS)-6-[4-[3-(ethylamino)propoxy]-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-[3-(ethylamino)propoxy]-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 518.62 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,9aS)-6-[4-[3-(ethylamino)propoxy]-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 58588697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).