5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid

C25H19F8N3O3 — CID 90799160

IUPAC5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)N(Cc2ccccc2)C(F)(F)F)n1
InChIInChI=1S/C25H19F8N3O3/c1-14-9-17(10-19(35-14)21(37)36(25(31,32)33)13-15-5-3-2-4-6-15)23(26,27)8-7-16-12-34-20(22(38)39)11-18(16)24(28,29)30/h2-6,9-12H,7-8,13H2,1H3,(H,38,39)
InChIKeyMUYFXKBOBXJKHW-UHFFFAOYSA-N
MW561.43 g/mol
LogP6.39
Rot. Bonds8

About 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid

5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 90799160) has the molecular formula C25H19F8N3O3 and a molecular weight of 561.43 g/mol. Its IUPAC name is 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID90799160
Molecular FormulaC25H19F8N3O3
Molecular Weight561.43 g/mol
Exact Mass561.13
IUPAC Name5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)N(Cc2ccccc2)C(F)(F)F)n1
InChIInChI=1S/C25H19F8N3O3/c1-14-9-17(10-19(35-14)21(37)36(25(31,32)33)13-15-5-3-2-4-6-15)23(26,27)8-7-16-12-34-20(22(38)39)11-18(16)24(28,29)30/h2-6,9-12H,7-8,13H2,1H3,(H,38,39)
InChIKeyMUYFXKBOBXJKHW-UHFFFAOYSA-N
XLogP6.39
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.43
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-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 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 90799160) is 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is Cc1cc(C(F)(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)N(Cc2ccccc2)C(F)(F)F)n1.
What is the InChIKey of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is MUYFXKBOBXJKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F8N3O3/c1-14-9-17(10-19(35-14)21(37)36(25(31,32)33)13-15-5-3-2-4-6-15)23(26,27)8-7-16-12-34-20(22(38)39)11-18(16)24(28,29)30/h2-6,9-12H,7-8,13H2,1H3,(H,38,39).
What are the key properties of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 561.43 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 90799160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).