[(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C23H22F6N6O2 — CID 134276138

IUPAC[(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2ccnc3cc(OC(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H22F6N6O2/c1-13-11-33(18-4-6-30-17-10-14(2-3-16(17)18)37-23(27,28)29)7-5-15(13)20(36)34-8-9-35-19(12-34)31-32-21(35)22(24,25)26/h2-4,6,10,13,15H,5,7-9,11-12H2,1H3/t13-,15+/m1/s1
InChIKeyFLLMOEJYNGHQOI-HIFRSBDPSA-N
MW528.46 g/mol
LogP4.25
Rot. Bonds3

About [(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134276138) has the molecular formula C23H22F6N6O2 and a molecular weight of 528.46 g/mol. Its IUPAC name is [(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276138
Molecular FormulaC23H22F6N6O2
Molecular Weight528.46 g/mol
Exact Mass528.17
IUPAC Name[(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2ccnc3cc(OC(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H22F6N6O2/c1-13-11-33(18-4-6-30-17-10-14(2-3-16(17)18)37-23(27,28)29)7-5-15(13)20(36)34-8-9-35-19(12-34)31-32-21(35)22(24,25)26/h2-4,6,10,13,15H,5,7-9,11-12H2,1H3/t13-,15+/m1/s1
InChIKeyFLLMOEJYNGHQOI-HIFRSBDPSA-N
XLogP4.25
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276138) is [(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1CN(c2ccnc3cc(OC(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is FLLMOEJYNGHQOI-HIFRSBDPSA-N. The full InChI is InChI=1S/C23H22F6N6O2/c1-13-11-33(18-4-6-30-17-10-14(2-3-16(17)18)37-23(27,28)29)7-5-15(13)20(36)34-8-9-35-19(12-34)31-32-21(35)22(24,25)26/h2-4,6,10,13,15H,5,7-9,11-12H2,1H3/t13-,15+/m1/s1.
What are the key properties of [(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 528.46 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134276138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).