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

C19H23F3N4O3 — CID 59322329

IUPACtert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(C(=O)NCc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C19H23F3N4O3/c1-17(2,3)29-16(28)26-8-6-18(12-23,7-9-26)15(27)25-11-13-4-5-14(24-10-13)19(20,21)22/h4-5,10H,6-9,11H2,1-3H3,(H,25,27)
InChIKeyJBFQFTCXVUZHIX-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.26
Rot. Bonds3

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

tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 59322329) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID59322329
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Nametert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(C(=O)NCc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C19H23F3N4O3/c1-17(2,3)29-16(28)26-8-6-18(12-23,7-9-26)15(27)25-11-13-4-5-14(24-10-13)19(20,21)22/h4-5,10H,6-9,11H2,1-3H3,(H,25,27)
InChIKeyJBFQFTCXVUZHIX-UHFFFAOYSA-N
XLogP3.26
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate (CID 59322329) is tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(C(=O)NCc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is JBFQFTCXVUZHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-17(2,3)29-16(28)26-8-6-18(12-23,7-9-26)15(27)25-11-13-4-5-14(24-10-13)19(20,21)22/h4-5,10H,6-9,11H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 3.26, 3 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]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 59322329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).