(4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

C20H19F3N4O2 — CID 58255268

IUPAC(4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cn1cc(-c2ccccc2)nn1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C20H19F3N4O2/c1-14(18-8-7-17(10-24-18)29-13-20(21,22)23)9-16(28)11-27-12-19(25-26-27)15-5-3-2-4-6-15/h2-8,10,12,14H,9,11,13H2,1H3/t14-/m0/s1
InChIKeyVZQXJVZOZKDHEJ-AWEZNQCLSA-N
MW404.39 g/mol
LogP4.04
Rot. Bonds8

About (4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

(4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255268) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is (4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255268
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name(4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cn1cc(-c2ccccc2)nn1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C20H19F3N4O2/c1-14(18-8-7-17(10-24-18)29-13-20(21,22)23)9-16(28)11-27-12-19(25-26-27)15-5-3-2-4-6-15/h2-8,10,12,14H,9,11,13H2,1H3/t14-/m0/s1
InChIKeyVZQXJVZOZKDHEJ-AWEZNQCLSA-N
XLogP4.04
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Fluorophenyl)-5-[(1-methylpyrazol-3-yl)methoxy]pyridine-2-carboxamide
CID 122539788
3-[4-[(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
CID 122193866
US10071988, Example 561
CID 130309831
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-4-yltriazol-1-yl)ethyl]oxan-4-one
CID 50911072
4-(2-fluoro-4-(111C)methoxyphenyl)-5-[(1-methylpyrazol-3-yl)methoxy]pyridine-2-carboxamide
CID 166627672
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 155549828
2-(4-fluorophenyl)-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]ethanone
CID 97516971
4-[5-(4-Fluorophenyl)-3-(2-phenoxyethyl)triazol-4-yl]pyridine
CID 9946973
2-Methyl-3-[4-(4-[1,2,3]triazol-1-yl-butyl)-phenoxymethyl]-6-(4-trifluoromethoxy-phenyl)-pyridine
CID 16065300
2-Methyl-3-[4-(4-[1,2,3]triazol-1-yl-butyl)-phenoxymethyl]-6-(3-trifluoromethoxy-phenyl)-pyridine
CID 16065302
2-[[4-[4-(Triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine
CID 16065445
2-[3-Methyl-4-(4-[1,2,3]triazol-1-yl-butyl)-phenoxymethyl]-5-(4-trifluoromethyl-phenyl)-pyridine
CID 16065580

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255268) is (4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C[C@@H](CC(=O)Cn1cc(-c2ccccc2)nn1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is VZQXJVZOZKDHEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-14(18-8-7-17(10-24-18)29-13-20(21,22)23)9-16(28)11-27-12-19(25-26-27)15-5-3-2-4-6-15/h2-8,10,12,14H,9,11,13H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 404.39 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).