[(3S,4S)-3-methyl-1-[7-(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

C25H24F3N7O2 — CID 134265003

IUPAC[(3S,4S)-3-methyl-1-[7-(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
SMILESC[C@@H]1CN(c2ccnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C25H24F3N7O2/c1-15-13-33(20-4-6-29-19-12-16(2-3-18(19)20)22-30-7-11-37-22)8-5-17(15)23(36)34-9-10-35-21(14-34)31-32-24(35)25(26,27)28/h2-4,6-7,11-12,15,17H,5,8-10,13-14H2,1H3/t15-,17+/m1/s1
InChIKeyILUTUWONOQWDCP-WBVHZDCISA-N
MW511.51 g/mol
LogP4.00
Rot. Bonds3

About [(3S,4S)-3-methyl-1-[7-(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-(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 134265003) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is [(3S,4S)-3-methyl-1-[7-(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-(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 CID134265003
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name[(3S,4S)-3-methyl-1-[7-(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
SMILESC[C@@H]1CN(c2ccnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C25H24F3N7O2/c1-15-13-33(20-4-6-29-19-12-16(2-3-18(19)20)22-30-7-11-37-22)8-5-17(15)23(36)34-9-10-35-21(14-34)31-32-24(35)25(26,27)28/h2-4,6-7,11-12,15,17H,5,8-10,13-14H2,1H3/t15-,17+/m1/s1
InChIKeyILUTUWONOQWDCP-WBVHZDCISA-N
XLogP4.00
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 54.00
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-(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-(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 134265003) is [(3S,4S)-3-methyl-1-[7-(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-(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-(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 C[C@@H]1CN(c2ccnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-3-methyl-1-[7-(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 ILUTUWONOQWDCP-WBVHZDCISA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-15-13-33(20-4-6-29-19-12-16(2-3-18(19)20)22-30-7-11-37-22)8-5-17(15)23(36)34-9-10-35-21(14-34)31-32-24(35)25(26,27)28/h2-4,6-7,11-12,15,17H,5,8-10,13-14H2,1H3/t15-,17+/m1/s1.
What are the key properties of [(3S,4S)-3-methyl-1-[7-(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-(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 511.51 g/mol, XLogP of 4.00, 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-(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 134265003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).