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

C19H20F5N3O2 — CID 118166828

IUPAC(2R)-1-[(3S,4S)-4-[2-(2,4-difluorophenyl)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(F)cc1F
InChIInChI=1S/C19H20F5N3O2/c1-11-10-26(17(28)18(2,29)19(22,23)24)8-6-13(11)15-5-7-25-27(15)16-4-3-12(20)9-14(16)21/h3-5,7,9,11,13,29H,6,8,10H2,1-2H3/t11-,13+,18-/m1/s1
InChIKeyVZILSAKMMZGBRH-SUFBMKPHSA-N
MW417.38 g/mol
LogP3.42
Rot. Bonds3

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

(2R)-1-[(3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 118166828) has the molecular formula C19H20F5N3O2 and a molecular weight of 417.38 g/mol. Its IUPAC name is (2R)-1-[(3S,4S)-4-[2-(2,4-difluorophenyl)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-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID118166828
Molecular FormulaC19H20F5N3O2
Molecular Weight417.38 g/mol
Exact Mass417.15
IUPAC Name(2R)-1-[(3S,4S)-4-[2-(2,4-difluorophenyl)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(F)cc1F
InChIInChI=1S/C19H20F5N3O2/c1-11-10-26(17(28)18(2,29)19(22,23)24)8-6-13(11)15-5-7-25-27(15)16-4-3-12(20)9-14(16)21/h3-5,7,9,11,13,29H,6,8,10H2,1-2H3/t11-,13+,18-/m1/s1
InChIKeyVZILSAKMMZGBRH-SUFBMKPHSA-N
XLogP3.42
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.42
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
(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
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7R)-7-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 126527244

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,4S)-4-[2-(2,4-difluorophenyl)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-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 118166828) is (2R)-1-[(3S,4S)-4-[2-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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(F)cc1F.
What is the InChIKey of (2R)-1-[(3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is VZILSAKMMZGBRH-SUFBMKPHSA-N. The full InChI is InChI=1S/C19H20F5N3O2/c1-11-10-26(17(28)18(2,29)19(22,23)24)8-6-13(11)15-5-7-25-27(15)16-4-3-12(20)9-14(16)21/h3-5,7,9,11,13,29H,6,8,10H2,1-2H3/t11-,13+,18-/m1/s1.
What are the key properties of (2R)-1-[(3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2R)-1-[(3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 417.38 g/mol, XLogP of 3.42, 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-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 118166828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).