(2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C19H21F4N3O2 — CID 118167131

IUPAC(2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCC1c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H21F4N3O2/c1-12-11-25(17(27)18(2,28)19(21,22)23)9-7-15(12)16-8-10-26(24-16)14-5-3-13(20)4-6-14/h3-6,8,10,12,15,28H,7,9,11H2,1-2H3/t12?,15?,18-/m1/s1
InChIKeyREMAYMCOKXXMBF-GUUHALQZSA-N
MW399.39 g/mol
LogP3.28
Rot. Bonds3

About (2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one

(2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 118167131) has the molecular formula C19H21F4N3O2 and a molecular weight of 399.39 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID118167131
Molecular FormulaC19H21F4N3O2
Molecular Weight399.39 g/mol
Exact Mass399.16
IUPAC Name(2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCC1c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H21F4N3O2/c1-12-11-25(17(27)18(2,28)19(21,22)23)9-7-15(12)16-8-10-26(24-16)14-5-3-13(20)4-6-14/h3-6,8,10,12,15,28H,7,9,11H2,1-2H3/t12?,15?,18-/m1/s1
InChIKeyREMAYMCOKXXMBF-GUUHALQZSA-N
XLogP3.28
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)-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
3,3,3-trifluoro-1-[4-[2-(4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118167184
3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118166820
3,3,3-trifluoro-2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 143704226
3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 123598507
(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 126505648
3,3,3-trifluoro-1-[4-[3-(4-fluorophenyl)imidazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxypropan-1-one
CID 162568811
tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
CID 144864282
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3S,4S)-3-methyl-4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one
CID 131964090
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

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (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) is (2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is CC1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCC1c1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of (2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is REMAYMCOKXXMBF-GUUHALQZSA-N. The full InChI is InChI=1S/C19H21F4N3O2/c1-12-11-25(17(27)18(2,28)19(21,22)23)9-7-15(12)16-8-10-26(24-16)14-5-3-13(20)4-6-14/h3-6,8,10,12,15,28H,7,9,11H2,1-2H3/t12?,15?,18-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
(2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 399.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 118167131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).