tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate

C22H27F3N4O2 — CID 44546656

IUPACtert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(-c3cnccc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H27F3N4O2/c1-21(2,3)31-20(30)29-10-7-15(8-11-29)12-27-19-5-4-16(13-28-19)17-14-26-9-6-18(17)22(23,24)25/h4-6,9,13-15H,7-8,10-12H2,1-3H3,(H,27,28)
InChIKeyQGMVLNKRKCADCU-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.22
Rot. Bonds4

About tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 44546656) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
PubChem CID44546656
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Nametert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(-c3cnccc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H27F3N4O2/c1-21(2,3)31-20(30)29-10-7-15(8-11-29)12-27-19-5-4-16(13-28-19)17-14-26-9-6-18(17)22(23,24)25/h4-6,9,13-15H,7-8,10-12H2,1-3H3,(H,27,28)
InChIKeyQGMVLNKRKCADCU-UHFFFAOYSA-N
XLogP5.22
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate (CID 44546656) is tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ccc(-c3cnccc3C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is QGMVLNKRKCADCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-21(2,3)31-20(30)29-10-7-15(8-11-29)12-27-19-5-4-16(13-28-19)17-14-26-9-6-18(17)22(23,24)25/h4-6,9,13-15H,7-8,10-12H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 436.48 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[5-[4-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 44546656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).