Tert-butyl 4-cyano-4-(6-(trifluoromethyl)-pyridin-3-ylcarbamoyl)piperidine-1-carboxylate

C18H21F3N4O3 — CID 59322280

IUPACtert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)(C#N)C(=O)NC2=CN=C(C=C2)C(F)(F)F
InChIInChI=1S/C18H21F3N4O3/c1-16(2,3)28-15(27)25-8-6-17(11-22,7-9-25)14(26)24-12-4-5-13(23-10-12)18(19,20)21/h4-5,10H,6-9H2,1-3H3,(H,24,26)
InChIKeyJKJKNFUXDUGHTM-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.60
Rot. Bonds4

About Tert-butyl 4-cyano-4-(6-(trifluoromethyl)-pyridin-3-ylcarbamoyl)piperidine-1-carboxylate

Tert-butyl 4-cyano-4-(6-(trifluoromethyl)-pyridin-3-ylcarbamoyl)piperidine-1-carboxylate (PubChem CID 59322280) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.40 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-cyano-4-(6-(trifluoromethyl)-pyridin-3-ylcarbamoyl)piperidine-1-carboxylate
PubChem CID59322280
Molecular FormulaC18H21F3N4O3
Molecular Weight398.40 g/mol
Exact Mass398.16
IUPAC Nametert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)(C#N)C(=O)NC2=CN=C(C=C2)C(F)(F)F
InChIInChI=1S/C18H21F3N4O3/c1-16(2,3)28-15(27)25-8-6-17(11-22,7-9-25)14(26)24-12-4-5-13(23-10-12)18(19,20)21/h4-5,10H,6-9H2,1-3H3,(H,24,26)
InChIKeyJKJKNFUXDUGHTM-UHFFFAOYSA-N
XLogP2.60
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity643

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-cyano-4-(6-(trifluoromethyl)-pyridin-3-ylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-cyano-4-(6-(trifluoromethyl)-pyridin-3-ylcarbamoyl)piperidine-1-carboxylate (CID 59322280) is tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-cyano-4-(6-(trifluoromethyl)-pyridin-3-ylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-cyano-4-(6-(trifluoromethyl)-pyridin-3-ylcarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC1)(C#N)C(=O)NC2=CN=C(C=C2)C(F)(F)F.
What is the InChIKey of Tert-butyl 4-cyano-4-(6-(trifluoromethyl)-pyridin-3-ylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is JKJKNFUXDUGHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-16(2,3)28-15(27)25-8-6-17(11-22,7-9-25)14(26)24-12-4-5-13(23-10-12)18(19,20)21/h4-5,10H,6-9H2,1-3H3,(H,24,26).
What are the key properties of Tert-butyl 4-cyano-4-(6-(trifluoromethyl)-pyridin-3-ylcarbamoyl)piperidine-1-carboxylate?
Tert-butyl 4-cyano-4-(6-(trifluoromethyl)-pyridin-3-ylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 398.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-cyano-4-(6-(trifluoromethyl)-pyridin-3-ylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 59322280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).