tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride

C31H35ClF6N4O4 — CID 161086439

IUPACtert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2noc3c(C(F)(F)F)cccc23)CC1.Cl.FC(F)(F)c1cccc2c(C3CCNCC3)noc12
InChIInChI=1S/C18H21F3N2O3.C13H13F3N2O.ClH/c1-17(2,3)25-16(24)23-9-7-11(8-10-23)14-12-5-4-6-13(18(19,20)21)15(12)26-22-14;14-13(15,16)10-3-1-2-9-11(18-19-12(9)10)8-4-6-17-7-5-8;/h4-6,11H,7-10H2,1-3H3;1-3,8,17H,4-7H2;1H
InChIKeyKELVXSLTUAEVQE-UHFFFAOYSA-N
MW677.09 g/mol
LogP8.70
Rot. Bonds2

About tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride

tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride (PubChem CID 161086439) has the molecular formula C31H35ClF6N4O4 and a molecular weight of 677.09 g/mol. Its IUPAC name is tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride
PubChem CID161086439
Molecular FormulaC31H35ClF6N4O4
Molecular Weight677.09 g/mol
Exact Mass676.23
IUPAC Nametert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2noc3c(C(F)(F)F)cccc23)CC1.Cl.FC(F)(F)c1cccc2c(C3CCNCC3)noc12
InChIInChI=1S/C18H21F3N2O3.C13H13F3N2O.ClH/c1-17(2,3)25-16(24)23-9-7-11(8-10-23)14-12-5-4-6-13(18(19,20)21)15(12)26-22-14;14-13(15,16)10-3-1-2-9-11(18-19-12(9)10)8-4-6-17-7-5-8;/h4-6,11H,7-10H2,1-3H3;1-3,8,17H,4-7H2;1H
InChIKeyKELVXSLTUAEVQE-UHFFFAOYSA-N
XLogP8.70
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.09
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride?
The IUPAC name of tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride (CID 161086439) is tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride.
What is the SMILES notation for tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride?
The canonical SMILES for tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride is CC(C)(C)OC(=O)N1CCC(c2noc3c(C(F)(F)F)cccc23)CC1.Cl.FC(F)(F)c1cccc2c(C3CCNCC3)noc12.
What is the InChIKey of tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride?
The InChIKey is KELVXSLTUAEVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3.C13H13F3N2O.ClH/c1-17(2,3)25-16(24)23-9-7-11(8-10-23)14-12-5-4-6-13(18(19,20)21)15(12)26-22-14;14-13(15,16)10-3-1-2-9-11(18-19-12(9)10)8-4-6-17-7-5-8;/h4-6,11H,7-10H2,1-3H3;1-3,8,17H,4-7H2;1H.
What are the key properties of tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride?
tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride has a molecular weight of 677.09 g/mol, XLogP of 8.70, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride is sourced from PubChem (CID 161086439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).