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

C18H20F4N4O2 — CID 118166894

IUPAC(2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-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]1n1cnnc1-c1ccc(F)cc1
InChIInChI=1S/C18H20F4N4O2/c1-11-9-25(16(27)17(2,28)18(20,21)22)8-7-14(11)26-10-23-24-15(26)12-3-5-13(19)6-4-12/h3-6,10-11,14,28H,7-9H2,1-2H3/t11-,14+,17-/m1/s1
InChIKeyRKWGKLGSKYNZAX-HYSWKAIVSA-N
MW400.38 g/mol
LogP2.81
Rot. Bonds3

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

(2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 118166894) has the molecular formula C18H20F4N4O2 and a molecular weight of 400.38 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID118166894
Molecular FormulaC18H20F4N4O2
Molecular Weight400.38 g/mol
Exact Mass400.15
IUPAC Name(2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-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]1n1cnnc1-c1ccc(F)cc1
InChIInChI=1S/C18H20F4N4O2/c1-11-9-25(16(27)17(2,28)18(20,21)22)8-7-14(11)26-10-23-24-15(26)12-3-5-13(19)6-4-12/h3-6,10-11,14,28H,7-9H2,1-2H3/t11-,14+,17-/m1/s1
InChIKeyRKWGKLGSKYNZAX-HYSWKAIVSA-N
XLogP2.81
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 118166894) is (2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-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]1n1cnnc1-c1ccc(F)cc1.
What is the InChIKey of (2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is RKWGKLGSKYNZAX-HYSWKAIVSA-N. The full InChI is InChI=1S/C18H20F4N4O2/c1-11-9-25(16(27)17(2,28)18(20,21)22)8-7-14(11)26-10-23-24-15(26)12-3-5-13(19)6-4-12/h3-6,10-11,14,28H,7-9H2,1-2H3/t11-,14+,17-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
(2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 400.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-1-[(3R,4S)-4-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 118166894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).