[(3S,4S)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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

C50H55F9N12O3 — CID 142290656

IUPAC[(3S,4S)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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
SMILESCC.C[C@@H]1CN(c2ccnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.C[C@@H]1CN(c2ccnc3cc(OC(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C25H27F3N6O.C23H22F6N6O2.C2H6/c1-15-13-32(21-6-8-29-20-12-17(16-2-3-16)4-5-19(20)21)9-7-18(15)23(35)33-10-11-34-22(14-33)30-31-24(34)25(26,27)28;1-13-11-33(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;1-2/h4-6,8,12,15-16,18H,2-3,7,9-11,13-14H2,1H3;2-4,6,10,13,15H,5,7-9,11-12H2,1H3;1-2H3/t15-,18+;13-,15+;/m11./s1
InChIKeyOHTVBMWBMQUXLL-ZJSFFZDYSA-N
MW1043.05 g/mol
LogP9.50
Rot. Bonds6

About [(3S,4S)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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 142290656) has the molecular formula C50H55F9N12O3 and a molecular weight of 1043.05 g/mol. Its IUPAC name is [(3S,4S)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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 CID142290656
Molecular FormulaC50H55F9N12O3
Molecular Weight1043.05 g/mol
Exact Mass1042.44
IUPAC Name[(3S,4S)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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
SMILESCC.C[C@@H]1CN(c2ccnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.C[C@@H]1CN(c2ccnc3cc(OC(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C25H27F3N6O.C23H22F6N6O2.C2H6/c1-15-13-32(21-6-8-29-20-12-17(16-2-3-16)4-5-19(20)21)9-7-18(15)23(35)33-10-11-34-22(14-33)30-31-24(34)25(26,27)28;1-13-11-33(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;1-2/h4-6,8,12,15-16,18H,2-3,7,9-11,13-14H2,1H3;2-4,6,10,13,15H,5,7-9,11-12H2,1H3;1-2H3/t15-,18+;13-,15+;/m11./s1
InChIKeyOHTVBMWBMQUXLL-ZJSFFZDYSA-N
XLogP9.50
TPSA143.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.05
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze [(3S,4S)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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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Related Compounds

[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134275999
[(3S,4S)-1-(3-chloro-8-fluoro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276030
[(3S,4S)-1-[3-chloro-7-(trifluoromethoxy)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 134276065
[(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276105
[(3S,4S)-1-[3-chloro-7-(cyclopropylmethoxy)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 134276111
[(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
[(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 139301790
7-(cyclopropylmethoxy)-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-3-carboxamide
CID 134276014
[(3S,4S)-1-[7-(difluoromethoxy)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 134276026
[(3S,4S)-1-(7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276029
[(3S,4S)-1-[7-(cyclopropylmethoxy)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 134276091
[(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276125

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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 142290656) is [(3S,4S)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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 CC.C[C@@H]1CN(c2ccnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.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)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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 OHTVBMWBMQUXLL-ZJSFFZDYSA-N. The full InChI is InChI=1S/C25H27F3N6O.C23H22F6N6O2.C2H6/c1-15-13-32(21-6-8-29-20-12-17(16-2-3-16)4-5-19(20)21)9-7-18(15)23(35)33-10-11-34-22(14-33)30-31-24(34)25(26,27)28;1-13-11-33(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;1-2/h4-6,8,12,15-16,18H,2-3,7,9-11,13-14H2,1H3;2-4,6,10,13,15H,5,7-9,11-12H2,1H3;1-2H3/t15-,18+;13-,15+;/m11./s1.
What are the key properties of [(3S,4S)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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 1043.05 g/mol, XLogP of 9.50, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethane;[(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 142290656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).