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

C25H31F3N2O2 — CID 10253096

IUPACtert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1ccc(N(Cc2ccc(C(F)(F)F)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H31F3N2O2/c1-18-5-11-21(12-6-18)30(17-19-7-9-20(10-8-19)25(26,27)28)22-13-15-29(16-14-22)23(31)32-24(2,3)4/h5-12,22H,13-17H2,1-4H3
InChIKeyVIDZZKSGWLBOFX-UHFFFAOYSA-N
MW448.53 g/mol
LogP6.42
Rot. Bonds4

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

tert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate (PubChem CID 10253096) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
PubChem CID10253096
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Nametert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1ccc(N(Cc2ccc(C(F)(F)F)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H31F3N2O2/c1-18-5-11-21(12-6-18)30(17-19-7-9-20(10-8-19)25(26,27)28)22-13-15-29(16-14-22)23(31)32-24(2,3)4/h5-12,22H,13-17H2,1-4H3
InChIKeyVIDZZKSGWLBOFX-UHFFFAOYSA-N
XLogP6.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate (CID 10253096) is tert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate is Cc1ccc(N(Cc2ccc(C(F)(F)F)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
The InChIKey is VIDZZKSGWLBOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O2/c1-18-5-11-21(12-6-18)30(17-19-7-9-20(10-8-19)25(26,27)28)22-13-15-29(16-14-22)23(31)32-24(2,3)4/h5-12,22H,13-17H2,1-4H3.
What are the key properties of tert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 10253096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).