Tert-butyl 3-(3-(4-(trifluoromethyl)phenylamino)phenyl)piperidine-1-carboxylate

C23H27F3N2O2 — CID 67033612

IUPACtert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C1)C2=CC(=CC=C2)NC3=CC=C(C=C3)C(F)(F)F
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
MW420.50 g/mol
LogP5.80
Rot. Bonds5

About Tert-butyl 3-(3-(4-(trifluoromethyl)phenylamino)phenyl)piperidine-1-carboxylate

Tert-butyl 3-(3-(4-(trifluoromethyl)phenylamino)phenyl)piperidine-1-carboxylate (PubChem CID 67033612) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.50 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)phenylamino)phenyl)piperidine-1-carboxylate
PubChem CID67033612
Molecular FormulaC23H27F3N2O2
Molecular Weight420.50 g/mol
Exact Mass420.20
IUPAC Nametert-butyl 3-[3-[4-(trifluoromethyl)anilino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C1)C2=CC(=CC=C2)NC3=CC=C(C=C3)C(F)(F)F
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
XLogP5.80
TPSA41.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity568

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-(3-(4-(trifluoromethyl)phenylamino)phenyl)piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 3-(3-(4-(trifluoromethyl)phenylamino)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)phenylamino)phenyl)piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 3-(3-(4-(trifluoromethyl)phenylamino)phenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C1)C2=CC(=CC=C2)NC3=CC=C(C=C3)C(F)(F)F.
What is the InChIKey of Tert-butyl 3-(3-(4-(trifluoromethyl)phenylamino)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)phenylamino)phenyl)piperidine-1-carboxylate?
Tert-butyl 3-(3-(4-(trifluoromethyl)phenylamino)phenyl)piperidine-1-carboxylate has a molecular weight of 420.50 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-(3-(4-(trifluoromethyl)phenylamino)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).