tert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate

C18H23F3N4O2 — CID 58873657

IUPACtert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2nc(C(F)(F)F)ccc2C#N)CC1
InChIInChI=1S/C18H23F3N4O2/c1-17(2,3)27-16(26)25-8-6-12(7-9-25)11-23-15-13(10-22)4-5-14(24-15)18(19,20)21/h4-5,12H,6-9,11H2,1-3H3,(H,23,24)
InChIKeyNZJCPRQLLBAZOK-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 58873657) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is tert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
PubChem CID58873657
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Nametert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2nc(C(F)(F)F)ccc2C#N)CC1
InChIInChI=1S/C18H23F3N4O2/c1-17(2,3)27-16(26)25-8-6-12(7-9-25)11-23-15-13(10-22)4-5-14(24-15)18(19,20)21/h4-5,12H,6-9,11H2,1-3H3,(H,23,24)
InChIKeyNZJCPRQLLBAZOK-UHFFFAOYSA-N
XLogP4.03
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate (CID 58873657) is tert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2nc(C(F)(F)F)ccc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is NZJCPRQLLBAZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-17(2,3)27-16(26)25-8-6-12(7-9-25)11-23-15-13(10-22)4-5-14(24-15)18(19,20)21/h4-5,12H,6-9,11H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 384.40 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58873657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).