4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid

C26H20F8N2O3 — CID 87749750

IUPAC4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H20F8N2O3/c1-14-9-19(12-21(36-14)22(37)35-13-15-3-2-4-18(10-15)25(29,30)31)24(27,28)8-7-16-5-6-17(23(38)39)11-20(16)26(32,33)34/h2-6,9-12H,7-8,13H2,1H3,(H,35,37)(H,38,39)
InChIKeyVGRHNGIPSWUPRX-UHFFFAOYSA-N
MW560.44 g/mol
LogP6.78
Rot. Bonds8

About 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid

4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 87749750) has the molecular formula C26H20F8N2O3 and a molecular weight of 560.44 g/mol. Its IUPAC name is 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid
PubChem CID87749750
Molecular FormulaC26H20F8N2O3
Molecular Weight560.44 g/mol
Exact Mass560.13
IUPAC Name4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H20F8N2O3/c1-14-9-19(12-21(36-14)22(37)35-13-15-3-2-4-18(10-15)25(29,30)31)24(27,28)8-7-16-5-6-17(23(38)39)11-20(16)26(32,33)34/h2-6,9-12H,7-8,13H2,1H3,(H,35,37)(H,38,39)
InChIKeyVGRHNGIPSWUPRX-UHFFFAOYSA-N
XLogP6.78
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.44
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic 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 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid (CID 87749750) is 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid is Cc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is VGRHNGIPSWUPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F8N2O3/c1-14-9-19(12-21(36-14)22(37)35-13-15-3-2-4-18(10-15)25(29,30)31)24(27,28)8-7-16-5-6-17(23(38)39)11-20(16)26(32,33)34/h2-6,9-12H,7-8,13H2,1H3,(H,35,37)(H,38,39).
What are the key properties of 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 560.44 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 87749750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).