[(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C56H71F6N5O4 — CID 157079776

IUPAC[(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCOc1ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c(C)c1C.Cc1c(OCCCN(C)C)ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c1C
InChIInChI=1S/C29H38F3N3O2.C27H33F3N2O2/c1-20-21(2)27(37-18-6-15-33(3)4)14-13-25(20)26-8-5-7-24-19-34(16-17-35(24)26)28(36)22-9-11-23(12-10-22)29(30,31)32;1-4-16-34-25-13-12-23(18(2)19(25)3)24-7-5-6-22-17-31(14-15-32(22)24)26(33)20-8-10-21(11-9-20)27(28,29)30/h9-14,24,26H,5-8,15-19H2,1-4H3;8-13,22,24H,4-7,14-17H2,1-3H3/t24-,26?;22-,24?/m00/s1
InChIKeyADJZQJUMKAZJKI-ULGBDYPRSA-N
MW992.20 g/mol
LogP11.87
Rot. Bonds12

About [(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 157079776) has the molecular formula C56H71F6N5O4 and a molecular weight of 992.20 g/mol. Its IUPAC name is [(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID157079776
Molecular FormulaC56H71F6N5O4
Molecular Weight992.20 g/mol
Exact Mass991.54
IUPAC Name[(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCOc1ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c(C)c1C.Cc1c(OCCCN(C)C)ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c1C
InChIInChI=1S/C29H38F3N3O2.C27H33F3N2O2/c1-20-21(2)27(37-18-6-15-33(3)4)14-13-25(20)26-8-5-7-24-19-34(16-17-35(24)26)28(36)22-9-11-23(12-10-22)29(30,31)32;1-4-16-34-25-13-12-23(18(2)19(25)3)24-7-5-6-22-17-31(14-15-32(22)24)26(33)20-8-10-21(11-9-20)27(28,29)30/h9-14,24,26H,5-8,15-19H2,1-4H3;8-13,22,24H,4-7,14-17H2,1-3H3/t24-,26?;22-,24?/m00/s1
InChIKeyADJZQJUMKAZJKI-ULGBDYPRSA-N
XLogP11.87
TPSA68.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.20
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 157079776) is [(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone is CCCOc1ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c(C)c1C.Cc1c(OCCCN(C)C)ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c1C.
What is the InChIKey of [(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is ADJZQJUMKAZJKI-ULGBDYPRSA-N. The full InChI is InChI=1S/C29H38F3N3O2.C27H33F3N2O2/c1-20-21(2)27(37-18-6-15-33(3)4)14-13-25(20)26-8-5-7-24-19-34(16-17-35(24)26)28(36)22-9-11-23(12-10-22)29(30,31)32;1-4-16-34-25-13-12-23(18(2)19(25)3)24-7-5-6-22-17-31(14-15-32(22)24)26(33)20-8-10-21(11-9-20)27(28,29)30/h9-14,24,26H,5-8,15-19H2,1-4H3;8-13,22,24H,4-7,14-17H2,1-3H3/t24-,26?;22-,24?/m00/s1.
What are the key properties of [(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 992.20 g/mol, XLogP of 11.87, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 157079776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).