tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate

C24H29F3N2O2 — CID 68995925

IUPACtert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccc(NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H29F3N2O2/c1-23(2,3)31-22(30)29-14-5-4-9-21(29)18-10-12-20(13-11-18)28-16-17-7-6-8-19(15-17)24(25,26)27/h6-8,10-13,15,21,28H,4-5,9,14,16H2,1-3H3
InChIKeyCWLHBIGZIGQWKD-UHFFFAOYSA-N
MW434.50 g/mol
LogP6.78
Rot. Bonds4

About tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate

tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate (PubChem CID 68995925) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
PubChem CID68995925
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Nametert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccc(NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H29F3N2O2/c1-23(2,3)31-22(30)29-14-5-4-9-21(29)18-10-12-20(13-11-18)28-16-17-7-6-8-19(15-17)24(25,26)27/h6-8,10-13,15,21,28H,4-5,9,14,16H2,1-3H3
InChIKeyCWLHBIGZIGQWKD-UHFFFAOYSA-N
XLogP6.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate (CID 68995925) is tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1ccc(NCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate?
The InChIKey is CWLHBIGZIGQWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-23(2,3)31-22(30)29-14-5-4-9-21(29)18-10-12-20(13-11-18)28-16-17-7-6-8-19(15-17)24(25,26)27/h6-8,10-13,15,21,28H,4-5,9,14,16H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate?
tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68995925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).