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

C30H30F3N3O3 — CID 67528565

IUPAC3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30F3N3O3/c1-19(2)25-17-35-36(27-10-5-4-9-26(27)30(31,32)33)28(25)18-39-24-12-11-23(20(3)13-24)16-34-15-21-7-6-8-22(14-21)29(37)38/h4-14,17,19,34H,15-16,18H2,1-3H3,(H,37,38)
InChIKeyDIQMWBRTJQGCRY-UHFFFAOYSA-N
MW537.58 g/mol
LogP6.89
Rot. Bonds10

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

3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid (PubChem CID 67528565) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
PubChem CID67528565
Molecular FormulaC30H30F3N3O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30F3N3O3/c1-19(2)25-17-35-36(27-10-5-4-9-26(27)30(31,32)33)28(25)18-39-24-12-11-23(20(3)13-24)16-34-15-21-7-6-8-22(14-21)29(37)38/h4-14,17,19,34H,15-16,18H2,1-3H3,(H,37,38)
InChIKeyDIQMWBRTJQGCRY-UHFFFAOYSA-N
XLogP6.89
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]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-[[2-(4-Ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455584
(E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 6011673
4-[4-[(4-Phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 165416012
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
4-[3-(3,4-Difluorophenyl)-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid
CID 172458831
3-[1-[[3-(Cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]benzoic acid
CID 25115136
4-[4-(Anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid
CID 155809045
4-[3-[3,5-Bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid
CID 169448256
4-[3-[3,5-Bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid
CID 169448317
4-[3-(4-Fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid
CID 171391988
3-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic Acid
CID 9979406

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid (CID 67528565) is 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The InChIKey is DIQMWBRTJQGCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c1-19(2)25-17-35-36(27-10-5-4-9-26(27)30(31,32)33)28(25)18-39-24-12-11-23(20(3)13-24)16-34-15-21-7-6-8-22(14-21)29(37)38/h4-14,17,19,34H,15-16,18H2,1-3H3,(H,37,38).
What are the key properties of 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid has a molecular weight of 537.58 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 67528565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).