tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate

C23H28F3N3O2 — CID 56679462

IUPACtert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C23H28F3N3O2/c1-22(2,3)31-21(30)28-13-10-17(11-14-28)16-29(20-5-4-12-27-15-20)19-8-6-18(7-9-19)23(24,25)26/h4-9,12,15,17H,10-11,13-14,16H2,1-3H3
InChIKeyAWHMOPGNILDLFJ-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.89
Rot. Bonds4

About tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate (PubChem CID 56679462) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
PubChem CID56679462
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Nametert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C23H28F3N3O2/c1-22(2,3)31-21(30)28-13-10-17(11-14-28)16-29(20-5-4-12-27-15-20)19-8-6-18(7-9-19)23(24,25)26/h4-9,12,15,17H,10-11,13-14,16H2,1-3H3
InChIKeyAWHMOPGNILDLFJ-UHFFFAOYSA-N
XLogP5.89
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate (CID 56679462) is tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1.
What is the InChIKey of tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The InChIKey is AWHMOPGNILDLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-22(2,3)31-21(30)28-13-10-17(11-14-28)16-29(20-5-4-12-27-15-20)19-8-6-18(7-9-19)23(24,25)26/h4-9,12,15,17H,10-11,13-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate has a molecular weight of 435.49 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 56679462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).