(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one

C20H25F3N4O2 — CID 131964119

IUPAC(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(c1nc(-c2ccccc2)n[nH]1)C1CCN(C(=O)[C@@](C)(O)C(F)(F)F)CC1
InChIInChI=1S/C20H25F3N4O2/c1-18(2,16-24-15(25-26-16)13-7-5-4-6-8-13)14-9-11-27(12-10-14)17(28)19(3,29)20(21,22)23/h4-8,14,29H,9-12H2,1-3H3,(H,24,25,26)/t19-/m1/s1
InChIKeyLRTUPEJQFZHOGM-LJQANCHMSA-N
MW410.44 g/mol
LogP3.30
Rot. Bonds4

About (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 131964119) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID131964119
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(c1nc(-c2ccccc2)n[nH]1)C1CCN(C(=O)[C@@](C)(O)C(F)(F)F)CC1
InChIInChI=1S/C20H25F3N4O2/c1-18(2,16-24-15(25-26-16)13-7-5-4-6-8-13)14-9-11-27(12-10-14)17(28)19(3,29)20(21,22)23/h4-8,14,29H,9-12H2,1-3H3,(H,24,25,26)/t19-/m1/s1
InChIKeyLRTUPEJQFZHOGM-LJQANCHMSA-N
XLogP3.30
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 126527118
(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
(2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 131964104
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one
CID 131964141
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[3-methyl-4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one
CID 131964150
(2R)-3,3,3-trifluoro-1-[4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 131964170
(2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 131964182
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3S,4S)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one
CID 141721567
(2R)-3,3,3-trifluoro-1-[(3R,4R)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 131964096
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one
CID 131964107
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one
CID 131964177
1-(3,4-difluorobenzyl)-3-hydroxy-3-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)-2-piperidinone
CID 45251093

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one (CID 131964119) is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one is CC(C)(c1nc(-c2ccccc2)n[nH]1)C1CCN(C(=O)[C@@](C)(O)C(F)(F)F)CC1.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is LRTUPEJQFZHOGM-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-18(2,16-24-15(25-26-16)13-7-5-4-6-8-13)14-9-11-27(12-10-14)17(28)19(3,29)20(21,22)23/h4-8,14,29H,9-12H2,1-3H3,(H,24,25,26)/t19-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one?
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 410.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 131964119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).