2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid

C31H32F3N3O4 — CID 58907001

IUPAC2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCOc1ccccc1CN(Cc1ccc(OC(C)(C)C(=O)O)c(C)c1)c1cc(-c2ccc(C(F)(F)F)cc2)nn1C
InChIInChI=1S/C31H32F3N3O4/c1-20-16-21(10-15-26(20)41-30(2,3)29(38)39)18-37(19-23-8-6-7-9-27(23)40-5)28-17-25(35-36(28)4)22-11-13-24(14-12-22)31(32,33)34/h6-17H,18-19H2,1-5H3,(H,38,39)
InChIKeyKEGVKJHIJSKFGN-UHFFFAOYSA-N
MW567.61 g/mol
LogP6.87
Rot. Bonds10

About 2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 58907001) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is 2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID58907001
Molecular FormulaC31H32F3N3O4
Molecular Weight567.61 g/mol
Exact Mass567.23
IUPAC Name2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCOc1ccccc1CN(Cc1ccc(OC(C)(C)C(=O)O)c(C)c1)c1cc(-c2ccc(C(F)(F)F)cc2)nn1C
InChIInChI=1S/C31H32F3N3O4/c1-20-16-21(10-15-26(20)41-30(2,3)29(38)39)18-37(19-23-8-6-7-9-27(23)40-5)28-17-25(35-36(28)4)22-11-13-24(14-12-22)31(32,33)34/h6-17H,18-19H2,1-5H3,(H,38,39)
InChIKeyKEGVKJHIJSKFGN-UHFFFAOYSA-N
XLogP6.87
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 58907001) is 2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is COc1ccccc1CN(Cc1ccc(OC(C)(C)C(=O)O)c(C)c1)c1cc(-c2ccc(C(F)(F)F)cc2)nn1C.
What is the InChIKey of 2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is KEGVKJHIJSKFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O4/c1-20-16-21(10-15-26(20)41-30(2,3)29(38)39)18-37(19-23-8-6-7-9-27(23)40-5)28-17-25(35-36(28)4)22-11-13-24(14-12-22)31(32,33)34/h6-17H,18-19H2,1-5H3,(H,38,39).
What are the key properties of 2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 567.61 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58907001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).