3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid

C29H26Cl2F3N3O3 — CID 171344037

IUPAC3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid
SMILESCC(C)n1ncc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(C(=O)O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C29H26Cl2F3N3O3/c1-17(2)37-26(21(14-35-37)27-23(30)8-5-9-24(27)31)16-40-20-10-11-25(22(13-20)29(32,33)34)36(3)15-18-6-4-7-19(12-18)28(38)39/h4-14,17H,15-16H2,1-3H3,(H,38,39)
InChIKeyCSRSBUPIPTVSEJ-UHFFFAOYSA-N
MW592.45 g/mol
LogP8.37
Rot. Bonds9

About 3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid

3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid (PubChem CID 171344037) has the molecular formula C29H26Cl2F3N3O3 and a molecular weight of 592.45 g/mol. Its IUPAC name is 3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid
PubChem CID171344037
Molecular FormulaC29H26Cl2F3N3O3
Molecular Weight592.45 g/mol
Exact Mass591.13
IUPAC Name3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid
SMILESCC(C)n1ncc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(C(=O)O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C29H26Cl2F3N3O3/c1-17(2)37-26(21(14-35-37)27-23(30)8-5-9-24(27)31)16-40-20-10-11-25(22(13-20)29(32,33)34)36(3)15-18-6-4-7-19(12-18)28(38)39/h4-14,17H,15-16H2,1-3H3,(H,38,39)
InChIKeyCSRSBUPIPTVSEJ-UHFFFAOYSA-N
XLogP8.37
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.45
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid (CID 171344037) is 3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid is CC(C)n1ncc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(C(=O)O)c2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid?
The InChIKey is CSRSBUPIPTVSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F3N3O3/c1-17(2)37-26(21(14-35-37)27-23(30)8-5-9-24(27)31)16-40-20-10-11-25(22(13-20)29(32,33)34)36(3)15-18-6-4-7-19(12-18)28(38)39/h4-14,17H,15-16H2,1-3H3,(H,38,39).
What are the key properties of 3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid?
3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid has a molecular weight of 592.45 g/mol, XLogP of 8.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 171344037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).