propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

C23H23F3N2O3 — CID 71114200

IUPACpropan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3o2)CC1
InChIInChI=1S/C23H23F3N2O3/c1-14(2)30-22(29)28-11-9-16(10-12-28)21-27-19-13-17(5-8-20(19)31-21)15-3-6-18(7-4-15)23(24,25)26/h3-8,13-14,16H,9-12H2,1-2H3
InChIKeyVHMNGBCWEZLWRS-UHFFFAOYSA-N
MW432.44 g/mol
LogP6.24
Rot. Bonds3

About propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (PubChem CID 71114200) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
PubChem CID71114200
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Namepropan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3o2)CC1
InChIInChI=1S/C23H23F3N2O3/c1-14(2)30-22(29)28-11-9-16(10-12-28)21-27-19-13-17(5-8-20(19)31-21)15-3-6-18(7-4-15)23(24,25)26/h3-8,13-14,16H,9-12H2,1-2H3
InChIKeyVHMNGBCWEZLWRS-UHFFFAOYSA-N
XLogP6.24
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (CID 71114200) is propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3o2)CC1.
What is the InChIKey of propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is VHMNGBCWEZLWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-14(2)30-22(29)28-11-9-16(10-12-28)21-27-19-13-17(5-8-20(19)31-21)15-3-6-18(7-4-15)23(24,25)26/h3-8,13-14,16H,9-12H2,1-2H3.
What are the key properties of propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 432.44 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71114200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).