2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

C23H29F6N3O4 — CID 11295424

IUPAC2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESCOC1COCCC1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C1
InChIInChI=1S/C23H29F6N3O4/c1-35-18-12-36-7-3-17(18)30-15-2-4-21(10-15,13-22(24,25)26)20(34)31-5-6-32-16(11-31)8-14(9-19(32)33)23(27,28)29/h8-9,15,17-18,30H,2-7,10-13H2,1H3/t15-,17?,18?,21+/m1/s1
InChIKeyFUEFEPQMXDUMRM-ZLFCBZORSA-N
MW525.49 g/mol
LogP3.09
Rot. Bonds5

About 2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (PubChem CID 11295424) has the molecular formula C23H29F6N3O4 and a molecular weight of 525.49 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
PubChem CID11295424
Molecular FormulaC23H29F6N3O4
Molecular Weight525.49 g/mol
Exact Mass525.21
IUPAC Name2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESCOC1COCCC1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C1
InChIInChI=1S/C23H29F6N3O4/c1-35-18-12-36-7-3-17(18)30-15-2-4-21(10-15,13-22(24,25)26)20(34)31-5-6-32-16(11-31)8-14(9-19(32)33)23(27,28)29/h8-9,15,17-18,30H,2-7,10-13H2,1H3/t15-,17?,18?,21+/m1/s1
InChIKeyFUEFEPQMXDUMRM-ZLFCBZORSA-N
XLogP3.09
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (CID 11295424) is 2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is COC1COCCC1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C1.
What is the InChIKey of 2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The InChIKey is FUEFEPQMXDUMRM-ZLFCBZORSA-N. The full InChI is InChI=1S/C23H29F6N3O4/c1-35-18-12-36-7-3-17(18)30-15-2-4-21(10-15,13-22(24,25)26)20(34)31-5-6-32-16(11-31)8-14(9-19(32)33)23(27,28)29/h8-9,15,17-18,30H,2-7,10-13H2,1H3/t15-,17?,18?,21+/m1/s1.
What are the key properties of 2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one has a molecular weight of 525.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is sourced from PubChem (CID 11295424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).