3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid

C29H26F5N3O3 — CID 67527912

IUPAC3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid
SMILESCC(C)c1cnn(-c2cc(F)cc(F)c2C(F)(F)F)c1COc1ccc(N(C)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C29H26F5N3O3/c1-17(2)23-14-35-37(25-13-20(30)12-24(31)27(25)29(32,33)34)26(23)16-40-22-9-7-21(8-10-22)36(3)15-18-5-4-6-19(11-18)28(38)39/h4-14,17H,15-16H2,1-3H3,(H,38,39)
InChIKeyAFULPFDRKNNGOO-UHFFFAOYSA-N
MW559.54 g/mol
LogP7.21
Rot. Bonds9

About 3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid

3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid (PubChem CID 67527912) has the molecular formula C29H26F5N3O3 and a molecular weight of 559.54 g/mol. Its IUPAC name is 3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid
PubChem CID67527912
Molecular FormulaC29H26F5N3O3
Molecular Weight559.54 g/mol
Exact Mass559.19
IUPAC Name3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid
SMILESCC(C)c1cnn(-c2cc(F)cc(F)c2C(F)(F)F)c1COc1ccc(N(C)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C29H26F5N3O3/c1-17(2)23-14-35-37(25-13-20(30)12-24(31)27(25)29(32,33)34)26(23)16-40-22-9-7-21(8-10-22)36(3)15-18-5-4-6-19(11-18)28(38)39/h4-14,17H,15-16H2,1-3H3,(H,38,39)
InChIKeyAFULPFDRKNNGOO-UHFFFAOYSA-N
XLogP7.21
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 57.21
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-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid (CID 67527912) is 3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid is CC(C)c1cnn(-c2cc(F)cc(F)c2C(F)(F)F)c1COc1ccc(N(C)Cc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid?
The InChIKey is AFULPFDRKNNGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F5N3O3/c1-17(2)23-14-35-37(25-13-20(30)12-24(31)27(25)29(32,33)34)26(23)16-40-22-9-7-21(8-10-22)36(3)15-18-5-4-6-19(11-18)28(38)39/h4-14,17H,15-16H2,1-3H3,(H,38,39).
What are the key properties of 3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid?
3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid has a molecular weight of 559.54 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-[3,5-difluoro-2-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]-N-methylanilino]methyl]benzoic acid is sourced from PubChem (CID 67527912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).