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

C30H30F3N3O4 — CID 67528037

IUPAC3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30F3N3O4/c1-19(2)25-17-35-36(26-9-4-5-10-28(26)40-30(31,32)33)27(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)
InChIKeyWVVFXXSQYQXBQJ-UHFFFAOYSA-N
MW553.58 g/mol
LogP6.77
Rot. Bonds11

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

3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid (PubChem CID 67528037) has the molecular formula C30H30F3N3O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
PubChem CID67528037
Molecular FormulaC30H30F3N3O4
Molecular Weight553.58 g/mol
Exact Mass553.22
IUPAC Name3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30F3N3O4/c1-19(2)25-17-35-36(26-9-4-5-10-28(26)40-30(31,32)33)27(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)
InChIKeyWVVFXXSQYQXBQJ-UHFFFAOYSA-N
XLogP6.77
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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
3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
CID 10049218
3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic Acid
CID 10343520
3-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
CID 10411294
3-[2-Methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 10412006
3-[2-Fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid
CID 23157681
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 24779937

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid (CID 67528037) is 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The InChIKey is WVVFXXSQYQXBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4/c1-19(2)25-17-35-36(26-9-4-5-10-28(26)40-30(31,32)33)27(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-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid has a molecular weight of 553.58 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 67528037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).