4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid

C15H15F3N4O3 — CID 68664190

IUPAC4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid
SMILESCN(C(=O)C1(C#N)CCN(C(=O)O)CC1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H15F3N4O3/c1-21(10-2-3-11(20-8-10)15(16,17)18)12(23)14(9-19)4-6-22(7-5-14)13(24)25/h2-3,8H,4-7H2,1H3,(H,24,25)
InChIKeyKEAMIXREUNEGIB-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.35
Rot. Bonds2

About 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid

4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 68664190) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID68664190
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid
SMILESCN(C(=O)C1(C#N)CCN(C(=O)O)CC1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H15F3N4O3/c1-21(10-2-3-11(20-8-10)15(16,17)18)12(23)14(9-19)4-6-22(7-5-14)13(24)25/h2-3,8H,4-7H2,1H3,(H,24,25)
InChIKeyKEAMIXREUNEGIB-UHFFFAOYSA-N
XLogP2.35
TPSA97.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid (CID 68664190) is 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid is CN(C(=O)C1(C#N)CCN(C(=O)O)CC1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is KEAMIXREUNEGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-21(10-2-3-11(20-8-10)15(16,17)18)12(23)14(9-19)4-6-22(7-5-14)13(24)25/h2-3,8H,4-7H2,1H3,(H,24,25).
What are the key properties of 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid?
4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 356.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68664190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).