[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate

C22H24F3NO3 — CID 166323044

IUPAC[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESO=C(OCc1coc(-c2ccccc2C(F)(F)F)n1)C12CCCCC1CCCC2
InChIInChI=1S/C22H24F3NO3/c23-22(24,25)18-10-2-1-9-17(18)19-26-16(13-28-19)14-29-20(27)21-11-5-3-7-15(21)8-4-6-12-21/h1-2,9-10,13,15H,3-8,11-12,14H2
InChIKeyRPLUCOVYTKHELV-UHFFFAOYSA-N
MW407.43 g/mol
LogP6.15
Rot. Bonds4

About [2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate

[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (PubChem CID 166323044) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Name[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
PubChem CID166323044
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESO=C(OCc1coc(-c2ccccc2C(F)(F)F)n1)C12CCCCC1CCCC2
InChIInChI=1S/C22H24F3NO3/c23-22(24,25)18-10-2-1-9-17(18)19-26-16(13-28-19)14-29-20(27)21-11-5-3-7-15(21)8-4-6-12-21/h1-2,9-10,13,15H,3-8,11-12,14H2
InChIKeyRPLUCOVYTKHELV-UHFFFAOYSA-N
XLogP6.15
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of [2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (CID 166323044) is [2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for [2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for [2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is O=C(OCc1coc(-c2ccccc2C(F)(F)F)n1)C12CCCCC1CCCC2.
What is the InChIKey of [2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is RPLUCOVYTKHELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c23-22(24,25)18-10-2-1-9-17(18)19-26-16(13-28-19)14-29-20(27)21-11-5-3-7-15(21)8-4-6-12-21/h1-2,9-10,13,15H,3-8,11-12,14H2.
What are the key properties of [2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 166323044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).