2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone

C20H24F3N3O2 — CID 130387984

IUPAC2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccnn1-c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C20H24F3N3O2/c1-13-12-25(18(27)20(21,22)23)11-9-16(13)17-8-10-24-26(17)15-6-4-14(5-7-15)19(2,3)28/h4-8,10,13,16,28H,9,11-12H2,1-3H3/t13-,16+/m1/s1
InChIKeyOQEIWAMGQIFAHM-CJNGLKHVSA-N
MW395.43 g/mol
LogP3.61
Rot. Bonds3

About 2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone

2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone (PubChem CID 130387984) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone
PubChem CID130387984
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccnn1-c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C20H24F3N3O2/c1-13-12-25(18(27)20(21,22)23)11-9-16(13)17-8-10-24-26(17)15-6-4-14(5-7-15)19(2,3)28/h4-8,10,13,16,28H,9,11-12H2,1-3H3/t13-,16+/m1/s1
InChIKeyOQEIWAMGQIFAHM-CJNGLKHVSA-N
XLogP3.61
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(3S,4S)-4-[2-(4-chlorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 118167127
4-[5-[3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile
CID 123227617
4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile
CID 118167024
tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
CID 144864282
2,2,2-trifluoro-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]ethanone
CID 130388018
3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 118166849
3,3,3-trifluoro-1-[4-[2-(4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118167184
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(4-methylphenyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 91810364
3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-methoxyphenyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 118167076
2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone
CID 134827923
3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one
CID 144864307
(2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118167131

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone (CID 130387984) is 2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone is C[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccnn1-c1ccc(C(C)(C)O)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone?
The InChIKey is OQEIWAMGQIFAHM-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-13-12-25(18(27)20(21,22)23)11-9-16(13)17-8-10-24-26(17)15-6-4-14(5-7-15)19(2,3)28/h4-8,10,13,16,28H,9,11-12H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone has a molecular weight of 395.43 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 130387984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).