2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid

C32H31ClF3N3O4 — CID 58906990

IUPAC2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid
SMILESC=CCN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1cc(-c2ccc(OC(F)(F)F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C32H31ClF3N3O4/c1-4-16-38(19-23-10-15-29(27(33)17-23)43-31(2,3)30(40)41)21-25-18-28(37-39(25)20-22-8-6-5-7-9-22)24-11-13-26(14-12-24)42-32(34,35)36/h4-15,17-18H,1,16,19-21H2,2-3H3,(H,40,41)
InChIKeyHLHRMNBZPHECOZ-UHFFFAOYSA-N
MW614.06 g/mol
LogP7.58
Rot. Bonds13

About 2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid

2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid (PubChem CID 58906990) has the molecular formula C32H31ClF3N3O4 and a molecular weight of 614.06 g/mol. Its IUPAC name is 2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid
PubChem CID58906990
Molecular FormulaC32H31ClF3N3O4
Molecular Weight614.06 g/mol
Exact Mass613.20
IUPAC Name2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid
SMILESC=CCN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1cc(-c2ccc(OC(F)(F)F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C32H31ClF3N3O4/c1-4-16-38(19-23-10-15-29(27(33)17-23)43-31(2,3)30(40)41)21-25-18-28(37-39(25)20-22-8-6-5-7-9-22)24-11-13-26(14-12-24)42-32(34,35)36/h4-15,17-18H,1,16,19-21H2,2-3H3,(H,40,41)
InChIKeyHLHRMNBZPHECOZ-UHFFFAOYSA-N
XLogP7.58
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid (CID 58906990) is 2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid is C=CCN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1cc(-c2ccc(OC(F)(F)F)cc2)nn1Cc1ccccc1.
What is the InChIKey of 2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid?
The InChIKey is HLHRMNBZPHECOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3N3O4/c1-4-16-38(19-23-10-15-29(27(33)17-23)43-31(2,3)30(40)41)21-25-18-28(37-39(25)20-22-8-6-5-7-9-22)24-11-13-26(14-12-24)42-32(34,35)36/h4-15,17-18H,1,16,19-21H2,2-3H3,(H,40,41).
What are the key properties of 2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid?
2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid has a molecular weight of 614.06 g/mol, XLogP of 7.58, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]-2-chlorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58906990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).