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

C24H29F3N2O2 — CID 23614413

IUPACtert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H29F3N2O2/c1-23(2,3)31-22(30)29-14-12-21(13-15-29)28-16-17-4-6-18(7-5-17)19-8-10-20(11-9-19)24(25,26)27/h4-11,21,28H,12-16H2,1-3H3
InChIKeyDTZJLHFFXOILIY-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.86
Rot. Bonds4

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

tert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate (PubChem CID 23614413) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate
PubChem CID23614413
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Nametert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H29F3N2O2/c1-23(2,3)31-22(30)29-14-12-21(13-15-29)28-16-17-4-6-18(7-5-17)19-8-10-20(11-9-19)24(25,26)27/h4-11,21,28H,12-16H2,1-3H3
InChIKeyDTZJLHFFXOILIY-UHFFFAOYSA-N
XLogP5.86
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 ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate (CID 23614413) is tert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate?
The InChIKey is DTZJLHFFXOILIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-23(2,3)31-22(30)29-14-12-21(13-15-29)28-16-17-4-6-18(7-5-17)19-8-10-20(11-9-19)24(25,26)27/h4-11,21,28H,12-16H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 23614413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).