4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C20H21F3N2O2 — CID 157281554

IUPAC4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1noc2c1CCCC2)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(26)18-15-6-2-4-8-17(15)27-24-18/h1,3,5,7,13H,2,4,6,8-12H2
InChIKeyCZOJRPBEJHSKRM-UHFFFAOYSA-N
MW378.39 g/mol
LogP4.59
Rot. Bonds2

About 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 157281554) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID157281554
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1noc2c1CCCC2)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(26)18-15-6-2-4-8-17(15)27-24-18/h1,3,5,7,13H,2,4,6,8-12H2
InChIKeyCZOJRPBEJHSKRM-UHFFFAOYSA-N
XLogP4.59
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157111803
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
CID 102553157
(6-prop-1-en-2-yl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-prop-1-en-2-yl-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;4,5,6,7-tetrahydro-1,2-benzothiazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone
CID 157281553
1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 137456363
[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 166211367
(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 3239471
[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110106016
1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 166854844
(1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613794
(1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 137456756
[4-(2-fluorophenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 20923855
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346701

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 157281554) is 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(c1noc2c1CCCC2)N1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is CZOJRPBEJHSKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(26)18-15-6-2-4-8-17(15)27-24-18/h1,3,5,7,13H,2,4,6,8-12H2.
What are the key properties of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 378.39 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 157281554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).