2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C16H19F3N2O2 — CID 68933417

IUPAC2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2cc(C(F)(F)F)ccn2)=CCN1C(=O)O
InChIInChI=1S/C16H19F3N2O2/c1-15(2,3)13-8-10(5-7-21(13)14(22)23)12-9-11(4-6-20-12)16(17,18)19/h4-6,9,13H,7-8H2,1-3H3,(H,22,23)
InChIKeyJTWRKVFCRFWVCV-UHFFFAOYSA-N
MW328.33 g/mol
LogP4.28
Rot. Bonds1

About 2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 68933417) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID68933417
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2cc(C(F)(F)F)ccn2)=CCN1C(=O)O
InChIInChI=1S/C16H19F3N2O2/c1-15(2,3)13-8-10(5-7-21(13)14(22)23)12-9-11(4-6-20-12)16(17,18)19/h4-6,9,13H,7-8H2,1-3H3,(H,22,23)
InChIKeyJTWRKVFCRFWVCV-UHFFFAOYSA-N
XLogP4.28
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 68933417) is 2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(C)(C)C1CC(c2cc(C(F)(F)F)ccn2)=CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is JTWRKVFCRFWVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-15(2,3)13-8-10(5-7-21(13)14(22)23)12-9-11(4-6-20-12)16(17,18)19/h4-6,9,13H,7-8H2,1-3H3,(H,22,23).
What are the key properties of 2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 328.33 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 68933417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).