2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C17H16F3N3O2 — CID 58168728

IUPAC2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC1(C)CCN(c2ncc(C(=O)O)c(C(F)(F)F)n2)c2ccccc21
InChIInChI=1S/C17H16F3N3O2/c1-16(2)7-8-23(12-6-4-3-5-11(12)16)15-21-9-10(14(24)25)13(22-15)17(18,19)20/h3-6,9H,7-8H2,1-2H3,(H,24,25)
InChIKeyZXBSFBAHQMRPKN-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.01
Rot. Bonds2

About 2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 58168728) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID58168728
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC1(C)CCN(c2ncc(C(=O)O)c(C(F)(F)F)n2)c2ccccc21
InChIInChI=1S/C17H16F3N3O2/c1-16(2)7-8-23(12-6-4-3-5-11(12)16)15-21-9-10(14(24)25)13(22-15)17(18,19)20/h3-6,9H,7-8H2,1-2H3,(H,24,25)
InChIKeyZXBSFBAHQMRPKN-UHFFFAOYSA-N
XLogP4.01
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 58168728) is 2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CC1(C)CCN(c2ncc(C(=O)O)c(C(F)(F)F)n2)c2ccccc21.
What is the InChIKey of 2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is ZXBSFBAHQMRPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-16(2)7-8-23(12-6-4-3-5-11(12)16)15-21-9-10(14(24)25)13(22-15)17(18,19)20/h3-6,9H,7-8H2,1-2H3,(H,24,25).
What are the key properties of 2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 351.33 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58168728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).