tert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate

C27H31F3N4O3 — CID 67665980

IUPACtert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate
SMILESCn1nncc1C1(OCc2ccccc2)CC(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C27H31F3N4O3/c1-25(2,3)37-24(35)34-17-21(27(28,29)30)15-26(22-16-31-32-33(22)4,23(34)20-13-9-6-10-14-20)36-18-19-11-7-5-8-12-19/h5-14,16,21,23H,15,17-18H2,1-4H3
InChIKeyHIXPMVUAPGBTAC-UHFFFAOYSA-N
MW516.56 g/mol
LogP5.79
Rot. Bonds5

About tert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 67665980) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is tert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID67665980
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC Nametert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate
SMILESCn1nncc1C1(OCc2ccccc2)CC(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C27H31F3N4O3/c1-25(2,3)37-24(35)34-17-21(27(28,29)30)15-26(22-16-31-32-33(22)4,23(34)20-13-9-6-10-14-20)36-18-19-11-7-5-8-12-19/h5-14,16,21,23H,15,17-18H2,1-4H3
InChIKeyHIXPMVUAPGBTAC-UHFFFAOYSA-N
XLogP5.79
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate (CID 67665980) is tert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate is Cn1nncc1C1(OCc2ccccc2)CC(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1c1ccccc1.
What is the InChIKey of tert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is HIXPMVUAPGBTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c1-25(2,3)37-24(35)34-17-21(27(28,29)30)15-26(22-16-31-32-33(22)4,23(34)20-13-9-6-10-14-20)36-18-19-11-7-5-8-12-19/h5-14,16,21,23H,15,17-18H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 516.56 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methyltriazol-4-yl)-2-phenyl-3-phenylmethoxy-5-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 67665980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).