3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid

C30H30F3N3O4 — CID 24780223

IUPAC3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30F3N3O4/c1-19(2)24-16-34-36(26-10-5-6-11-28(26)40-30(31,32)33)27(24)18-39-23-12-13-25(20(3)14-23)35(4)17-21-8-7-9-22(15-21)29(37)38/h5-16,19H,17-18H2,1-4H3,(H,37,38)
InChIKeyNFEWMKBZBHGQJD-UHFFFAOYSA-N
MW553.58 g/mol
LogP7.12
Rot. Bonds10

About 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid

3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid (PubChem CID 24780223) has the molecular formula C30H30F3N3O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid
PubChem CID24780223
Molecular FormulaC30H30F3N3O4
Molecular Weight553.58 g/mol
Exact Mass553.22
IUPAC Name3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30F3N3O4/c1-19(2)24-16-34-36(26-10-5-6-11-28(26)40-30(31,32)33)27(24)18-39-23-12-13-25(20(3)14-23)35(4)17-21-8-7-9-22(15-21)29(37)38/h5-16,19H,17-18H2,1-4H3,(H,37,38)
InChIKeyNFEWMKBZBHGQJD-UHFFFAOYSA-N
XLogP7.12
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]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

Related Compounds

3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid
CID 171344037
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]oxy-benzoic acid
CID 49772601
4-[3-[3,5-Bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid
CID 169448256
3-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]benzoic Acid
CID 11501139
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 24779937
3-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid
CID 24779938
5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-fluorobenzoic acid
CID 24779940
3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-4-fluorobenzoic acid
CID 24780079
4-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]benzoic acid
CID 24780220
4-[[Methyl-[2-methyl-6-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]pyridin-3-yl]amino]methyl]benzoic acid
CID 24780224
3-[({6-[4-Isopropyl-2-(2-trifluoromethoxy-phenyl)-2H-pyrazol-3-ylmethoxy]-2-methyl-pyridin-3-yl}-methyl-amino)-methyl]-benzoic Acid
CID 24780369
2-Methoxy-5-[[methyl-[2-methyl-6-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]pyridin-3-yl]amino]methyl]benzoic acid
CID 24780370

Frequently Asked Questions

What is the IUPAC name of 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid?
The IUPAC name of 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid (CID 24780223) is 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1N(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid?
The InChIKey is NFEWMKBZBHGQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4/c1-19(2)24-16-34-36(26-10-5-6-11-28(26)40-30(31,32)33)27(24)18-39-23-12-13-25(20(3)14-23)35(4)17-21-8-7-9-22(15-21)29(37)38/h5-16,19H,17-18H2,1-4H3,(H,37,38).
What are the key properties of 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid?
3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid has a molecular weight of 553.58 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid is sourced from PubChem (CID 24780223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).