(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

C20H22F4N4O2 — CID 131964170

IUPAC(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
SMILESC[C@@](O)(C(=O)N1CCC(C2(c3nc(-c4ccc(F)cc4)n[nH]3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C20H22F4N4O2/c1-18(30,20(22,23)24)17(29)28-10-6-13(7-11-28)19(8-9-19)16-25-15(26-27-16)12-2-4-14(21)5-3-12/h2-5,13,30H,6-11H2,1H3,(H,25,26,27)/t18-/m1/s1
InChIKeyBERBLSORXBZFBK-GOSISDBHSA-N
MW426.41 g/mol
LogP3.19
Rot. Bonds4

About (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

(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 (PubChem CID 131964170) has the molecular formula C20H22F4N4O2 and a molecular weight of 426.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131964170
Molecular FormulaC20H22F4N4O2
Molecular Weight426.41 g/mol
Exact Mass426.17
IUPAC Name(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
SMILESC[C@@](O)(C(=O)N1CCC(C2(c3nc(-c4ccc(F)cc4)n[nH]3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C20H22F4N4O2/c1-18(30,20(22,23)24)17(29)28-10-6-13(7-11-28)19(8-9-19)16-25-15(26-27-16)12-2-4-14(21)5-3-12/h2-5,13,30H,6-11H2,1H3,(H,25,26,27)/t18-/m1/s1
InChIKeyBERBLSORXBZFBK-GOSISDBHSA-N
XLogP3.19
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]piperidin-1-yl]propan-1-one
CID 131964119
(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-[(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-Cyclopropanecarbonyl-4-(5-phenyl-4H-1,2,4-triazol-3-YL)piperidine
CID 51105571
1-{4-[(5-Phenyl-4H-1,2,4-triazol-3-YL)methyl]piperidin-1-YL}ethan-1-one
CID 110196467

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@](O)(C(=O)N1CCC(C2(c3nc(-c4ccc(F)cc4)n[nH]3)CC2)CC1)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is BERBLSORXBZFBK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22F4N4O2/c1-18(30,20(22,23)24)17(29)28-10-6-13(7-11-28)19(8-9-19)16-25-15(26-27-16)12-2-4-14(21)5-3-12/h2-5,13,30H,6-11H2,1H3,(H,25,26,27)/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.41 g/mol, XLogP of 3.19, 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-1-[4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 131964170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).