(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

C19H21ClF3N3O2 — CID 118167127

IUPAC(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
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@@H]1c1ccnn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClF3N3O2/c1-12-11-25(17(27)18(2,28)19(21,22)23)10-8-15(12)16-7-9-24-26(16)14-5-3-13(20)4-6-14/h3-7,9,12,15,28H,8,10-11H2,1-2H3/t12-,15+,18-/m1/s1
InChIKeyJBTAJYPTONRXIA-HNJNHCNJSA-N
MW415.84 g/mol
LogP3.79
Rot. Bonds3

About (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

(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 (PubChem CID 118167127) has the molecular formula C19H21ClF3N3O2 and a molecular weight of 415.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118167127
Molecular FormulaC19H21ClF3N3O2
Molecular Weight415.84 g/mol
Exact Mass415.13
IUPAC Name(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
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@@H]1c1ccnn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClF3N3O2/c1-12-11-25(17(27)18(2,28)19(21,22)23)10-8-15(12)16-7-9-24-26(16)14-5-3-13(20)4-6-14/h3-7,9,12,15,28H,8,10-11H2,1-2H3/t12-,15+,18-/m1/s1
InChIKeyJBTAJYPTONRXIA-HNJNHCNJSA-N
XLogP3.79
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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-2-methyl-1-[4-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 118166849
3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-methoxyphenyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 118167076
(2R)-1-[4-[2-(3-chlorophenyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 118182694
tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
CID 144864282
(2R)-1-[(7R)-1-(4-chlorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 126527159
3,3,3-trifluoro-1-[(3R,4R)-4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118166880
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@@H]1c1ccnn1-c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is JBTAJYPTONRXIA-HNJNHCNJSA-N. The full InChI is InChI=1S/C19H21ClF3N3O2/c1-12-11-25(17(27)18(2,28)19(21,22)23)10-8-15(12)16-7-9-24-26(16)14-5-3-13(20)4-6-14/h3-7,9,12,15,28H,8,10-11H2,1-2H3/t12-,15+,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.84 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118167127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).