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

C31H32F3N3O4 — CID 24780514

IUPAC4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)cc2C)ccc1C(=O)O
InChIInChI=1S/C31H32F3N3O4/c1-19(2)25-16-35-37(27-8-6-7-9-29(27)41-31(32,33)34)28(25)18-40-23-11-13-26(21(4)15-23)36(5)17-22-10-12-24(30(38)39)20(3)14-22/h6-16,19H,17-18H2,1-5H3,(H,38,39)
InChIKeyUXRMSUBAWLOIKL-UHFFFAOYSA-N
MW567.61 g/mol
LogP7.42
Rot. Bonds10

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

4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid (PubChem CID 24780514) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is 4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid
PubChem CID24780514
Molecular FormulaC31H32F3N3O4
Molecular Weight567.61 g/mol
Exact Mass567.23
IUPAC Name4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)cc2C)ccc1C(=O)O
InChIInChI=1S/C31H32F3N3O4/c1-19(2)25-16-35-37(27-8-6-7-9-29(27)41-31(32,33)34)28(25)18-40-23-11-13-26(21(4)15-23)36(5)17-22-10-12-24(30(38)39)20(3)14-22/h6-16,19H,17-18H2,1-5H3,(H,38,39)
InChIKeyUXRMSUBAWLOIKL-UHFFFAOYSA-N
XLogP7.42
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-Methoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 168287613
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
3-[2-Methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 10412006
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
3-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]benzoic acid
CID 24780223
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

Frequently Asked Questions

What is the IUPAC name of 4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid (CID 24780514) is 4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid is Cc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)cc2C)ccc1C(=O)O.
What is the InChIKey of 4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid?
The InChIKey is UXRMSUBAWLOIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O4/c1-19(2)25-16-35-37(27-8-6-7-9-29(27)41-31(32,33)34)28(25)18-40-23-11-13-26(21(4)15-23)36(5)17-22-10-12-24(30(38)39)20(3)14-22/h6-16,19H,17-18H2,1-5H3,(H,38,39).
What are the key properties of 4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid?
4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid has a molecular weight of 567.61 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 24780514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).