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

C19H23F3N4O3 — CID 68664868

IUPACtert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCN(C(=O)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H23F3N4O3/c1-17(2,3)29-16(28)26-9-7-18(12-23,8-10-26)15(27)25(4)13-5-6-14(24-11-13)19(20,21)22/h5-6,11H,7-10H2,1-4H3
InChIKeyYCEMIDGOPKRVPU-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.60
Rot. Bonds2

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

tert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 68664868) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID68664868
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Nametert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCN(C(=O)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H23F3N4O3/c1-17(2,3)29-16(28)26-9-7-18(12-23,8-10-26)15(27)25(4)13-5-6-14(24-11-13)19(20,21)22/h5-6,11H,7-10H2,1-4H3
InChIKeyYCEMIDGOPKRVPU-UHFFFAOYSA-N
XLogP3.60
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 68664868) is tert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is CN(C(=O)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is YCEMIDGOPKRVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-17(2,3)29-16(28)26-9-7-18(12-23,8-10-26)15(27)25(4)13-5-6-14(24-11-13)19(20,21)22/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 68664868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).