2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid

C30H29ClF3N3O3 — CID 58906951

IUPAC2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid
SMILESCN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C30H29ClF3N3O3/c1-29(2,28(38)39)40-27-14-9-21(15-25(27)31)17-36(3)19-24-16-26(22-10-12-23(13-11-22)30(32,33)34)35-37(24)18-20-7-5-4-6-8-20/h4-16H,17-19H2,1-3H3,(H,38,39)
InChIKeyYYHNJPNAISASIF-UHFFFAOYSA-N
MW572.03 g/mol
LogP7.14
Rot. Bonds10

About 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid

2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid (PubChem CID 58906951) has the molecular formula C30H29ClF3N3O3 and a molecular weight of 572.03 g/mol. Its IUPAC name is 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid
PubChem CID58906951
Molecular FormulaC30H29ClF3N3O3
Molecular Weight572.03 g/mol
Exact Mass571.18
IUPAC Name2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid
SMILESCN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C30H29ClF3N3O3/c1-29(2,28(38)39)40-27-14-9-21(15-25(27)31)17-36(3)19-24-16-26(22-10-12-23(13-11-22)30(32,33)34)35-37(24)18-20-7-5-4-6-8-20/h4-16H,17-19H2,1-3H3,(H,38,39)
InChIKeyYYHNJPNAISASIF-UHFFFAOYSA-N
XLogP7.14
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.03
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid (CID 58906951) is 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid is CN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccccc1.
What is the InChIKey of 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid?
The InChIKey is YYHNJPNAISASIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O3/c1-29(2,28(38)39)40-27-14-9-21(15-25(27)31)17-36(3)19-24-16-26(22-10-12-23(13-11-22)30(32,33)34)35-37(24)18-20-7-5-4-6-8-20/h4-16H,17-19H2,1-3H3,(H,38,39).
What are the key properties of 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid?
2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid has a molecular weight of 572.03 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58906951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).