[(9aS)-6-[4-(4-aminobutoxy)-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

C55H69F6N5O4 — CID 161030291

IUPAC[(9aS)-6-[4-(4-aminobutoxy)-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(OCCCCN)ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c1C
InChIInChI=1S/C28H36F3N3O2.C27H33F3N2O2/c1-19-20(2)26(36-17-4-3-14-32)13-12-24(19)25-7-5-6-23-18-33(15-16-34(23)25)27(35)21-8-10-22(11-9-21)28(29,30)31;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/h8-13,23,25H,3-7,14-18,32H2,1-2H3;8-13,22,24H,4-7,14-17H2,1-3H3/t23-,25?;22-,24?/m00/s1
InChIKeyTZNFRPWYAWXHEV-RCQCEBJDSA-N
MW978.18 g/mol
LogP11.65
Rot. Bonds12

About [(9aS)-6-[4-(4-aminobutoxy)-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-(4-aminobutoxy)-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 161030291) has the molecular formula C55H69F6N5O4 and a molecular weight of 978.18 g/mol. Its IUPAC name is [(9aS)-6-[4-(4-aminobutoxy)-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-(4-aminobutoxy)-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 CID161030291
Molecular FormulaC55H69F6N5O4
Molecular Weight978.18 g/mol
Exact Mass977.53
IUPAC Name[(9aS)-6-[4-(4-aminobutoxy)-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(OCCCCN)ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c1C
InChIInChI=1S/C28H36F3N3O2.C27H33F3N2O2/c1-19-20(2)26(36-17-4-3-14-32)13-12-24(19)25-7-5-6-23-18-33(15-16-34(23)25)27(35)21-8-10-22(11-9-21)28(29,30)31;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/h8-13,23,25H,3-7,14-18,32H2,1-2H3;8-13,22,24H,4-7,14-17H2,1-3H3/t23-,25?;22-,24?/m00/s1
InChIKeyTZNFRPWYAWXHEV-RCQCEBJDSA-N
XLogP11.65
TPSA91.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.18
LogP ≤ 511.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(9aS)-6-[4-(4-aminobutoxy)-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-(4-aminobutoxy)-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-(4-aminobutoxy)-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 161030291) is [(9aS)-6-[4-(4-aminobutoxy)-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-(4-aminobutoxy)-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-(4-aminobutoxy)-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(OCCCCN)ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c1C.
What is the InChIKey of [(9aS)-6-[4-(4-aminobutoxy)-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 TZNFRPWYAWXHEV-RCQCEBJDSA-N. The full InChI is InChI=1S/C28H36F3N3O2.C27H33F3N2O2/c1-19-20(2)26(36-17-4-3-14-32)13-12-24(19)25-7-5-6-23-18-33(15-16-34(23)25)27(35)21-8-10-22(11-9-21)28(29,30)31;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/h8-13,23,25H,3-7,14-18,32H2,1-2H3;8-13,22,24H,4-7,14-17H2,1-3H3/t23-,25?;22-,24?/m00/s1.
What are the key properties of [(9aS)-6-[4-(4-aminobutoxy)-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-(4-aminobutoxy)-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 978.18 g/mol, XLogP of 11.65, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-6-[4-(4-aminobutoxy)-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 161030291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).