2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

C16H17F3N2O3S — CID 169414423

IUPAC2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
SMILESCC(C)c1nc2c(o1)CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C16H17F3N2O3S/c1-10(2)15-20-13-9-21(7-6-14(13)24-15)25(22,23)12-5-3-4-11(8-12)16(17,18)19/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyOPEVXIGGUVERPU-UHFFFAOYSA-N
MW374.38 g/mol
LogP3.56
Rot. Bonds3

About 2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (PubChem CID 169414423) has the molecular formula C16H17F3N2O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is 2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
PubChem CID169414423
Molecular FormulaC16H17F3N2O3S
Molecular Weight374.38 g/mol
Exact Mass374.09
IUPAC Name2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
SMILESCC(C)c1nc2c(o1)CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C16H17F3N2O3S/c1-10(2)15-20-13-9-21(7-6-14(13)24-15)25(22,23)12-5-3-4-11(8-12)16(17,18)19/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyOPEVXIGGUVERPU-UHFFFAOYSA-N
XLogP3.56
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yl-5-pyridin-3-ylsulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169412615
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 55531129
2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53147437
3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121098873
2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602975
2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 100829542
5-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169417864
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 170507987

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The IUPAC name of 2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (CID 169414423) is 2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The canonical SMILES for 2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is CC(C)c1nc2c(o1)CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of 2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The InChIKey is OPEVXIGGUVERPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3S/c1-10(2)15-20-13-9-21(7-6-14(13)24-15)25(22,23)12-5-3-4-11(8-12)16(17,18)19/h3-5,8,10H,6-7,9H2,1-2H3.
What are the key properties of 2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine has a molecular weight of 374.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 169414423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).