3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid

C29H27ClF3N3O3 — CID 67544211

IUPAC3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCC(C)c1cnn(-c2c(Cl)cccc2C(F)(F)F)c1COc1ccc(CNCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C29H27ClF3N3O3/c1-18(2)23-16-35-36(27-24(29(31,32)33)7-4-8-25(27)30)26(23)17-39-22-11-9-19(10-12-22)14-34-15-20-5-3-6-21(13-20)28(37)38/h3-13,16,18,34H,14-15,17H2,1-2H3,(H,37,38)
InChIKeyAHJUOPSXTHZPMG-UHFFFAOYSA-N
MW558.00 g/mol
LogP7.23
Rot. Bonds10

About 3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid

3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid (PubChem CID 67544211) has the molecular formula C29H27ClF3N3O3 and a molecular weight of 558.00 g/mol. Its IUPAC name is 3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
PubChem CID67544211
Molecular FormulaC29H27ClF3N3O3
Molecular Weight558.00 g/mol
Exact Mass557.17
IUPAC Name3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCC(C)c1cnn(-c2c(Cl)cccc2C(F)(F)F)c1COc1ccc(CNCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C29H27ClF3N3O3/c1-18(2)23-16-35-36(27-24(29(31,32)33)7-4-8-25(27)30)26(23)17-39-22-11-9-19(10-12-22)14-34-15-20-5-3-6-21(13-20)28(37)38/h3-13,16,18,34H,14-15,17H2,1-2H3,(H,37,38)
InChIKeyAHJUOPSXTHZPMG-UHFFFAOYSA-N
XLogP7.23
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.00
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid
CID 171344037
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
3-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]benzoic acid
CID 24780223
methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate
CID 57443362
3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 57443370
3-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid
CID 59240024
4-[4-[[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-N-methylbenzamide
CID 59240087
3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-N-methylbenzamide
CID 59240107

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid (CID 67544211) is 3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid is CC(C)c1cnn(-c2c(Cl)cccc2C(F)(F)F)c1COc1ccc(CNCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The InChIKey is AHJUOPSXTHZPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O3/c1-18(2)23-16-35-36(27-24(29(31,32)33)7-4-8-25(27)30)26(23)17-39-22-11-9-19(10-12-22)14-34-15-20-5-3-6-21(13-20)28(37)38/h3-13,16,18,34H,14-15,17H2,1-2H3,(H,37,38).
What are the key properties of 3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid has a molecular weight of 558.00 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[[1-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 67544211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).