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

C23H27F3N2O2 — CID 67033612

IUPACtert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cccc(Nc3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C23H27F3N2O2/c1-22(2,3)30-21(29)28-13-5-7-17(15-28)16-6-4-8-20(14-16)27-19-11-9-18(10-12-19)23(24,25)26/h4,6,8-12,14,17,27H,5,7,13,15H2,1-3H3
InChIKeyRLVBPFMWLLSZDJ-UHFFFAOYSA-N
MW420.48 g/mol
LogP6.56
Rot. Bonds3

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

tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate (PubChem CID 67033612) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate
PubChem CID67033612
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Nametert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cccc(Nc3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C23H27F3N2O2/c1-22(2,3)30-21(29)28-13-5-7-17(15-28)16-6-4-8-20(14-16)27-19-11-9-18(10-12-19)23(24,25)26/h4,6,8-12,14,17,27H,5,7,13,15H2,1-3H3
InChIKeyRLVBPFMWLLSZDJ-UHFFFAOYSA-N
XLogP6.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate (CID 67033612) is tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cccc(Nc3ccc(C(F)(F)F)cc3)c2)C1.
What is the InChIKey of tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate?
The InChIKey is RLVBPFMWLLSZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-22(2,3)30-21(29)28-13-5-7-17(15-28)16-6-4-8-20(14-16)27-19-11-9-18(10-12-19)23(24,25)26/h4,6,8-12,14,17,27H,5,7,13,15H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate?
tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate has a molecular weight of 420.48 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 67033612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).