tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate

C25H34FN3O2 — CID 67272145

IUPACtert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ncccc2C(C)(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H34FN3O2/c1-24(2,3)31-23(30)29-15-12-20(13-16-29)28-17-22-21(7-6-14-27-22)25(4,5)18-8-10-19(26)11-9-18/h6-11,14,20,28H,12-13,15-17H2,1-5H3
InChIKeyYQMXUALHIORLLW-UHFFFAOYSA-N
MW427.56 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate

tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate (PubChem CID 67272145) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate
PubChem CID67272145
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC Nametert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ncccc2C(C)(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H34FN3O2/c1-24(2,3)31-23(30)29-15-12-20(13-16-29)28-17-22-21(7-6-14-27-22)25(4,5)18-8-10-19(26)11-9-18/h6-11,14,20,28H,12-13,15-17H2,1-5H3
InChIKeyYQMXUALHIORLLW-UHFFFAOYSA-N
XLogP5.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(3-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 67272176
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl 4-[(2-ethyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 138472256
tert-butyl 4-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 61285481
tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 129067461
tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate
CID 174847393
tert-butyl 4-[2-(2-amino-3-pyridinyl)ethylamino]piperidine-1-carboxylate
CID 68535771
tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate
CID 78889548
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate
CID 107255037
tert-butyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate
CID 43652164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate (CID 67272145) is tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2ncccc2C(C)(C)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate?
The InChIKey is YQMXUALHIORLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-24(2,3)31-23(30)29-15-12-20(13-16-29)28-17-22-21(7-6-14-27-22)25(4,5)18-8-10-19(26)11-9-18/h6-11,14,20,28H,12-13,15-17H2,1-5H3.
What are the key properties of tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate has a molecular weight of 427.56 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 67272145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).