3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine

C20H26F3N3O3S — CID 92588676

IUPAC3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
SMILESCCc1cc(C(F)(F)F)c2c([C@H]3CCCN(S(=O)(=O)C4CCCCC4)C3)noc2n1
InChIInChI=1S/C20H26F3N3O3S/c1-2-14-11-16(20(21,22)23)17-18(25-29-19(17)24-14)13-7-6-10-26(12-13)30(27,28)15-8-4-3-5-9-15/h11,13,15H,2-10,12H2,1H3/t13-/m0/s1
InChIKeyOHOQUIZHHBGNSQ-ZDUSSCGKSA-N
MW445.51 g/mol
LogP4.65
Rot. Bonds4

About 3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine

3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine (PubChem CID 92588676) has the molecular formula C20H26F3N3O3S and a molecular weight of 445.51 g/mol. Its IUPAC name is 3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
PubChem CID92588676
Molecular FormulaC20H26F3N3O3S
Molecular Weight445.51 g/mol
Exact Mass445.16
IUPAC Name3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
SMILESCCc1cc(C(F)(F)F)c2c([C@H]3CCCN(S(=O)(=O)C4CCCCC4)C3)noc2n1
InChIInChI=1S/C20H26F3N3O3S/c1-2-14-11-16(20(21,22)23)17-18(25-29-19(17)24-14)13-7-6-10-26(12-13)30(27,28)15-8-4-3-5-9-15/h11,13,15H,2-10,12H2,1H3/t13-/m0/s1
InChIKeyOHOQUIZHHBGNSQ-ZDUSSCGKSA-N
XLogP4.65
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92588632
1-[(3S)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 92588608
1-[3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 110235817
(3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92589101
[(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 92588639
1-[3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-imidazol-1-ylbutan-1-one
CID 110243278
(2R)-1-[(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
CID 95850059
1-[3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one
CID 110243279
3-[[(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine
CID 92588669
[4-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-spiro[2.3]hexan-2-ylmethanone
CID 110235685
3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92601303
cyclopentyl-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92601063

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The IUPAC name of 3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine (CID 92588676) is 3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The canonical SMILES for 3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine is CCc1cc(C(F)(F)F)c2c([C@H]3CCCN(S(=O)(=O)C4CCCCC4)C3)noc2n1.
What is the InChIKey of 3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The InChIKey is OHOQUIZHHBGNSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26F3N3O3S/c1-2-14-11-16(20(21,22)23)17-18(25-29-19(17)24-14)13-7-6-10-26(12-13)30(27,28)15-8-4-3-5-9-15/h11,13,15H,2-10,12H2,1H3/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine has a molecular weight of 445.51 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 92588676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).