1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone

C42H42F6N8O2 — CID 158528192

IUPAC1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)c3ncccc23)CN(C(=O)Cn2cccn2)C1.C[C@@H]1C[C@H](c2ccc(C(F)(F)F)c3ncccc23)CN(C(=O)Cn2cccn2)C1
InChIInChI=1S/2C21H21F3N4O/c2*1-14-10-15(12-27(11-14)19(29)13-28-9-3-8-26-28)16-5-6-18(21(22,23)24)20-17(16)4-2-7-25-20/h2*2-9,14-15H,10-13H2,1H3/t14-,15+;14-,15-/m11/s1
InChIKeyHNASRBZBCHBTRC-ATGSPPIASA-N
MW804.84 g/mol
LogP8.20
Rot. Bonds6

About 1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone

1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 158528192) has the molecular formula C42H42F6N8O2 and a molecular weight of 804.84 g/mol. Its IUPAC name is 1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID158528192
Molecular FormulaC42H42F6N8O2
Molecular Weight804.84 g/mol
Exact Mass804.33
IUPAC Name1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)c3ncccc23)CN(C(=O)Cn2cccn2)C1.C[C@@H]1C[C@H](c2ccc(C(F)(F)F)c3ncccc23)CN(C(=O)Cn2cccn2)C1
InChIInChI=1S/2C21H21F3N4O/c2*1-14-10-15(12-27(11-14)19(29)13-28-9-3-8-26-28)16-5-6-18(21(22,23)24)20-17(16)4-2-7-25-20/h2*2-9,14-15H,10-13H2,1H3/t14-,15+;14-,15-/m11/s1
InChIKeyHNASRBZBCHBTRC-ATGSPPIASA-N
XLogP8.20
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.84
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone with MolForge

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Related Compounds

1-(4-(4-(2-(4-methylpiperazin-1-yl)acetyl)piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780813
1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 134229125
1-[4-[[6-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone
CID 168925304
7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid
CID 10029260
CID 16733986
CID 16733986
1-[4-[1-[3-(Trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone
CID 16734815
Tetrahydro-1H-1-pyrrolyl{4-[6-(3-trifluoromethyl-1-trityl-1H-pyrazolyl)-4-quinolyl]piperazin-1-yl}methanone
CID 23537805
(E)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 57486029
1-[4-[4-[2-(4-Acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 58525034
1-[4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 58525131
1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 58525134
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67004373

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (CID 158528192) is 1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is C[C@@H]1C[C@@H](c2ccc(C(F)(F)F)c3ncccc23)CN(C(=O)Cn2cccn2)C1.C[C@@H]1C[C@H](c2ccc(C(F)(F)F)c3ncccc23)CN(C(=O)Cn2cccn2)C1.
What is the InChIKey of 1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is HNASRBZBCHBTRC-ATGSPPIASA-N. The full InChI is InChI=1S/2C21H21F3N4O/c2*1-14-10-15(12-27(11-14)19(29)13-28-9-3-8-26-28)16-5-6-18(21(22,23)24)20-17(16)4-2-7-25-20/h2*2-9,14-15H,10-13H2,1H3/t14-,15+;14-,15-/m11/s1.
What are the key properties of 1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 804.84 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone;1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 158528192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).