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

C19H21F4N3O2 — CID 118166880

IUPAC3,3,3-trifluoro-1-[(3R,4R)-4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@H]1CN(C(=O)C(C)(O)C(F)(F)F)CC[C@H]1c1ccn(-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?/m0/s1
InChIKeyREMAYMCOKXXMBF-LYLHDHRRSA-N
MW399.39 g/mol
LogP3.28
Rot. Bonds3

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

3,3,3-trifluoro-1-[(3R,4R)-4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 118166880) has the molecular formula C19H21F4N3O2 and a molecular weight of 399.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3R,4R)-4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3R,4R)-4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID118166880
Molecular FormulaC19H21F4N3O2
Molecular Weight399.39 g/mol
Exact Mass399.16
IUPAC Name3,3,3-trifluoro-1-[(3R,4R)-4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@H]1CN(C(=O)C(C)(O)C(F)(F)F)CC[C@H]1c1ccn(-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?/m0/s1
InChIKeyREMAYMCOKXXMBF-LYLHDHRRSA-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

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(1-phenylpyrazol-3-yl)piperidine-1-carboxylate
CID 137654372
1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 156022397
1,1,1-trifluoropropan-2-yl (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 137655811
(2R)-1-[2-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 126527123
(2R)-3,3,3-trifluoro-1-[(7R)-1-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
CID 126527124
(2R)-1-[1-(4-chlorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propan-1-one
CID 126527145
(2R)-1-[1-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 126527151
(2R)-1-[1-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 126527152
(2R)-1-[(7R)-1-(4-chlorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 126527159
(2R)-3,3,3-trifluoro-1-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
CID 126527179
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 126527185
(2R)-3,3,3-trifluoro-1-[(7R)-1-(2-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
CID 126527229

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3R,4R)-4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 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) is 3,3,3-trifluoro-1-[(3R,4R)-4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3R,4R)-4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3R,4R)-4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is C[C@H]1CN(C(=O)C(C)(O)C(F)(F)F)CC[C@H]1c1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of 3,3,3-trifluoro-1-[(3R,4R)-4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is REMAYMCOKXXMBF-LYLHDHRRSA-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?/m0/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3R,4R)-4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
3,3,3-trifluoro-1-[(3R,4R)-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 3,3,3-trifluoro-1-[(3R,4R)-4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 118166880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).