tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]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(C#N)(C(=O)Nc2ccc(C(F)(F)F)nc2)CC1
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
MW398.39 g/mol
LogP3.58
Rot. Bonds2

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

tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 59322280) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 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)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID59322280
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 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(C#N)(C(=O)Nc2ccc(C(F)(F)F)nc2)CC1
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
XLogP3.58
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322301
tert-butyl 4-cyano-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 59322302
tert-butyl 4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 163385767
4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide
CID 162584817
tert-butyl 4-(aminomethyl)-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 68663148
tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate
CID 172634971
N-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxamide
CID 115778116
N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 59578511
tert-butyl 2-[[6-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 163299121
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]carbamate
CID 130338485
2-bromo-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 114329026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]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)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(C(=O)Nc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]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)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 59322280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).