5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole

C18H21F3N2O2 — CID 176752704

IUPAC5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole
SMILESCC(C)c1nc2cc(CN3CO[C@H]4CCC[C@H]43)cc(C(F)(F)F)c2o1
InChIInChI=1S/C18H21F3N2O2/c1-10(2)17-22-13-7-11(6-12(16(13)25-17)18(19,20)21)8-23-9-24-15-5-3-4-14(15)23/h6-7,10,14-15H,3-5,8-9H2,1-2H3/t14-,15+/m1/s1
InChIKeyUAXDMPYSWPOFSA-CABCVRRESA-N
MW354.37 g/mol
LogP4.68
Rot. Bonds3

About 5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole

5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 176752704) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole
PubChem CID176752704
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole
SMILESCC(C)c1nc2cc(CN3CO[C@H]4CCC[C@H]43)cc(C(F)(F)F)c2o1
InChIInChI=1S/C18H21F3N2O2/c1-10(2)17-22-13-7-11(6-12(16(13)25-17)18(19,20)21)8-23-9-24-15-5-3-4-14(15)23/h6-7,10,14-15H,3-5,8-9H2,1-2H3/t14-,15+/m1/s1
InChIKeyUAXDMPYSWPOFSA-CABCVRRESA-N
XLogP4.68
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole (CID 176752704) is 5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole is CC(C)c1nc2cc(CN3CO[C@H]4CCC[C@H]43)cc(C(F)(F)F)c2o1.
What is the InChIKey of 5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is UAXDMPYSWPOFSA-CABCVRRESA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-10(2)17-22-13-7-11(6-12(16(13)25-17)18(19,20)21)8-23-9-24-15-5-3-4-14(15)23/h6-7,10,14-15H,3-5,8-9H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole?
5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 354.37 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 176752704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).