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

C26H26F3N7O2 — CID 134264988

IUPAC[(3S,4S)-3-methyl-1-[7-(4-methyl-1,3-oxazol-2-yl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1coc(-c2ccc3c(N4CC[C@H](C(=O)N5CCn6c(nnc6C(F)(F)F)C5)[C@H](C)C4)ccnc3c2)n1
InChIInChI=1S/C26H26F3N7O2/c1-15-12-34(21-5-7-30-20-11-17(3-4-19(20)21)23-31-16(2)14-38-23)8-6-18(15)24(37)35-9-10-36-22(13-35)32-33-25(36)26(27,28)29/h3-5,7,11,14-15,18H,6,8-10,12-13H2,1-2H3/t15-,18+/m1/s1
InChIKeyUSZYHSKPVWQHSL-QAPCUYQASA-N
MW525.54 g/mol
LogP4.31
Rot. Bonds3

About [(3S,4S)-3-methyl-1-[7-(4-methyl-1,3-oxazol-2-yl)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-(4-methyl-1,3-oxazol-2-yl)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 134264988) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is [(3S,4S)-3-methyl-1-[7-(4-methyl-1,3-oxazol-2-yl)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-(4-methyl-1,3-oxazol-2-yl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134264988
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name[(3S,4S)-3-methyl-1-[7-(4-methyl-1,3-oxazol-2-yl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1coc(-c2ccc3c(N4CC[C@H](C(=O)N5CCn6c(nnc6C(F)(F)F)C5)[C@H](C)C4)ccnc3c2)n1
InChIInChI=1S/C26H26F3N7O2/c1-15-12-34(21-5-7-30-20-11-17(3-4-19(20)21)23-31-16(2)14-38-23)8-6-18(15)24(37)35-9-10-36-22(13-35)32-33-25(36)26(27,28)29/h3-5,7,11,14-15,18H,6,8-10,12-13H2,1-2H3/t15-,18+/m1/s1
InChIKeyUSZYHSKPVWQHSL-QAPCUYQASA-N
XLogP4.31
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-methyl-1-[7-(4-methyl-1,3-oxazol-2-yl)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-(4-methyl-1,3-oxazol-2-yl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134264988) is [(3S,4S)-3-methyl-1-[7-(4-methyl-1,3-oxazol-2-yl)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-(4-methyl-1,3-oxazol-2-yl)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-(4-methyl-1,3-oxazol-2-yl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1coc(-c2ccc3c(N4CC[C@H](C(=O)N5CCn6c(nnc6C(F)(F)F)C5)[C@H](C)C4)ccnc3c2)n1.
What is the InChIKey of [(3S,4S)-3-methyl-1-[7-(4-methyl-1,3-oxazol-2-yl)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 USZYHSKPVWQHSL-QAPCUYQASA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-15-12-34(21-5-7-30-20-11-17(3-4-19(20)21)23-31-16(2)14-38-23)8-6-18(15)24(37)35-9-10-36-22(13-35)32-33-25(36)26(27,28)29/h3-5,7,11,14-15,18H,6,8-10,12-13H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of [(3S,4S)-3-methyl-1-[7-(4-methyl-1,3-oxazol-2-yl)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-(4-methyl-1,3-oxazol-2-yl)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 525.54 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methyl-1-[7-(4-methyl-1,3-oxazol-2-yl)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 134264988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).