2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one

C17H18F3N3O2S — CID 23371608

IUPAC2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one
SMILESO=C1CSC(C2=CCN(CC(O)c3ccccc3C(F)(F)F)CC2)=NN1
InChIInChI=1S/C17H18F3N3O2S/c18-17(19,20)13-4-2-1-3-12(13)14(24)9-23-7-5-11(6-8-23)16-22-21-15(25)10-26-16/h1-5,14,24H,6-10H2,(H,21,25)
InChIKeyYAFJIKJMKOXQOI-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.55
Rot. Bonds4

About 2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one

2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one (PubChem CID 23371608) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one.

Molecular Properties

Compound Name2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one
PubChem CID23371608
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one
SMILESO=C1CSC(C2=CCN(CC(O)c3ccccc3C(F)(F)F)CC2)=NN1
InChIInChI=1S/C17H18F3N3O2S/c18-17(19,20)13-4-2-1-3-12(13)14(24)9-23-7-5-11(6-8-23)16-22-21-15(25)10-26-16/h1-5,14,24H,6-10H2,(H,21,25)
InChIKeyYAFJIKJMKOXQOI-UHFFFAOYSA-N
XLogP2.55
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 55989486
2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one
CID 23371575
(1R)-2-(4-phenylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 52532585
3-[1-(2-hydroxy-2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 23371601
(1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 94866467
1-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylbenzimidazol-2-one
CID 97009751
1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-N-propylpiperidine-4-carboxamide
CID 52538350
(1S)-2-amino-1-[2-(trifluoromethyl)phenyl]ethanol
CID 40787149
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
(1R)-3-amino-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 96951616
(1S)-2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 100842404
1-(2-hydroxy-2-phenylethyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 134158894

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one?
The IUPAC name of 2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one (CID 23371608) is 2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one.
What is the SMILES notation for 2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one?
The canonical SMILES for 2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one is O=C1CSC(C2=CCN(CC(O)c3ccccc3C(F)(F)F)CC2)=NN1.
What is the InChIKey of 2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one?
The InChIKey is YAFJIKJMKOXQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c18-17(19,20)13-4-2-1-3-12(13)14(24)9-23-7-5-11(6-8-23)16-22-21-15(25)10-26-16/h1-5,14,24H,6-10H2,(H,21,25).
What are the key properties of 2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one?
2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one has a molecular weight of 385.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one is sourced from PubChem (CID 23371608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).