1-[3-chloro-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]quinolin-7-yl]ethanone

C24H24ClF3N6O2 — CID 134276098

IUPAC1-[3-chloro-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]quinolin-7-yl]ethanone
SMILESCC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1
InChIInChI=1S/C24H24ClF3N6O2/c1-13-11-32(21-17-4-3-15(14(2)35)9-19(17)29-10-18(21)25)6-5-16(13)22(36)33-7-8-34-20(12-33)30-31-23(34)24(26,27)28/h3-4,9-10,13,16H,5-8,11-12H2,1-2H3/t13-,16+/m1/s1
InChIKeyMRBGUKYMXDTTRG-CJNGLKHVSA-N
MW520.94 g/mol
LogP4.21
Rot. Bonds3

About 1-[3-chloro-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]quinolin-7-yl]ethanone

1-[3-chloro-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]quinolin-7-yl]ethanone (PubChem CID 134276098) has the molecular formula C24H24ClF3N6O2 and a molecular weight of 520.94 g/mol. Its IUPAC name is 1-[3-chloro-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]quinolin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-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]quinolin-7-yl]ethanone
PubChem CID134276098
Molecular FormulaC24H24ClF3N6O2
Molecular Weight520.94 g/mol
Exact Mass520.16
IUPAC Name1-[3-chloro-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]quinolin-7-yl]ethanone
SMILESCC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1
InChIInChI=1S/C24H24ClF3N6O2/c1-13-11-32(21-17-4-3-15(14(2)35)9-19(17)29-10-18(21)25)6-5-16(13)22(36)33-7-8-34-20(12-33)30-31-23(34)24(26,27)28/h3-4,9-10,13,16H,5-8,11-12H2,1-2H3/t13-,16+/m1/s1
InChIKeyMRBGUKYMXDTTRG-CJNGLKHVSA-N
XLogP4.21
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.94
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-chloro-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]quinolin-7-yl]ethanone with MolForge

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Related Compounds

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
[(3S,4S)-1-(3-chloro-7-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 134276087
[(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)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 134276088
[(3S,4S)-1-[3-chloro-7-(trifluoromethyl)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 134276089
[(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)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 134276090

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-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]quinolin-7-yl]ethanone?
The IUPAC name of 1-[3-chloro-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]quinolin-7-yl]ethanone (CID 134276098) is 1-[3-chloro-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]quinolin-7-yl]ethanone.
What is the SMILES notation for 1-[3-chloro-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]quinolin-7-yl]ethanone?
The canonical SMILES for 1-[3-chloro-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]quinolin-7-yl]ethanone is CC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1.
What is the InChIKey of 1-[3-chloro-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]quinolin-7-yl]ethanone?
The InChIKey is MRBGUKYMXDTTRG-CJNGLKHVSA-N. The full InChI is InChI=1S/C24H24ClF3N6O2/c1-13-11-32(21-17-4-3-15(14(2)35)9-19(17)29-10-18(21)25)6-5-16(13)22(36)33-7-8-34-20(12-33)30-31-23(34)24(26,27)28/h3-4,9-10,13,16H,5-8,11-12H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of 1-[3-chloro-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]quinolin-7-yl]ethanone?
1-[3-chloro-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]quinolin-7-yl]ethanone has a molecular weight of 520.94 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-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]quinolin-7-yl]ethanone is sourced from PubChem (CID 134276098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).