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

C24H24F6N6O — CID 134276115

IUPAC[(3S,4S)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1cnc2cc(C(F)(F)F)ccc2c1N1CC[C@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)[C@H](C)C1
InChIInChI=1S/C24H24F6N6O/c1-13-10-31-18-9-15(23(25,26)27)3-4-17(18)20(13)34-6-5-16(14(2)11-34)21(37)35-7-8-36-19(12-35)32-33-22(36)24(28,29)30/h3-4,9-10,14,16H,5-8,11-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyDKTHBDOAMWMLPW-ZBFHGGJFSA-N
MW526.49 g/mol
LogP4.68
Rot. Bonds2

About [(3S,4S)-3-methyl-1-[3-methyl-7-(trifluoromethyl)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-[3-methyl-7-(trifluoromethyl)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 134276115) has the molecular formula C24H24F6N6O and a molecular weight of 526.49 g/mol. Its IUPAC name is [(3S,4S)-3-methyl-1-[3-methyl-7-(trifluoromethyl)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-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276115
Molecular FormulaC24H24F6N6O
Molecular Weight526.49 g/mol
Exact Mass526.19
IUPAC Name[(3S,4S)-3-methyl-1-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1cnc2cc(C(F)(F)F)ccc2c1N1CC[C@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)[C@H](C)C1
InChIInChI=1S/C24H24F6N6O/c1-13-10-31-18-9-15(23(25,26)27)3-4-17(18)20(13)34-6-5-16(14(2)11-34)21(37)35-7-8-36-19(12-35)32-33-22(36)24(28,29)30/h3-4,9-10,14,16H,5-8,11-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyDKTHBDOAMWMLPW-ZBFHGGJFSA-N
XLogP4.68
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-3-methyl-1-[3-methyl-7-(trifluoromethyl)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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Related Compounds

7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006
(7-Difluoromethyl-5-p-tolyl-pyrazolo[1,5-a]pyrimidin-3-yl)-(3,4-dihydro-2H-quinolin-1-yl)-methanone
CID 1094019
US10214537, Example 533
CID 130363142
US10214537, Example 514
CID 130363352
3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide
CID 134264971
[(3S,4S)-1-[7-(difluoromethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134265434
[(3S,4S)-3-methyl-1-(7-phenylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276017
[(3S,4S)-1-[7-(1,1-difluoroethyl)-3-methylquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276024
[(3S,4S)-1-[3-chloro-7-(1,1-difluoroethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276043
[(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276060
[(3S,4S)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276084
[(3S,4S)-1-(3-chloro-8-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276085

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-methyl-1-[3-methyl-7-(trifluoromethyl)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-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276115) is [(3S,4S)-3-methyl-1-[3-methyl-7-(trifluoromethyl)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-[3-methyl-7-(trifluoromethyl)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-[3-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1cnc2cc(C(F)(F)F)ccc2c1N1CC[C@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)[C@H](C)C1.
What is the InChIKey of [(3S,4S)-3-methyl-1-[3-methyl-7-(trifluoromethyl)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 DKTHBDOAMWMLPW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C24H24F6N6O/c1-13-10-31-18-9-15(23(25,26)27)3-4-17(18)20(13)34-6-5-16(14(2)11-34)21(37)35-7-8-36-19(12-35)32-33-22(36)24(28,29)30/h3-4,9-10,14,16H,5-8,11-12H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of [(3S,4S)-3-methyl-1-[3-methyl-7-(trifluoromethyl)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-[3-methyl-7-(trifluoromethyl)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 526.49 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methyl-1-[3-methyl-7-(trifluoromethyl)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 134276115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).