2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

C26H27ClF3N3O4 — CID 58907021

IUPAC2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESC=CCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CN(C)Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C26H27ClF3N3O4/c1-5-12-33-19(14-22(31-33)18-7-9-20(10-8-18)36-26(28,29)30)16-32(4)15-17-6-11-23(21(27)13-17)37-25(2,3)24(34)35/h5-11,13-14H,1,12,15-16H2,2-4H3,(H,34,35)
InChIKeyWXLJPYGIIWXGCM-UHFFFAOYSA-N
MW537.97 g/mol
LogP6.16
Rot. Bonds11

About 2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 58907021) has the molecular formula C26H27ClF3N3O4 and a molecular weight of 537.97 g/mol. Its IUPAC name is 2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID58907021
Molecular FormulaC26H27ClF3N3O4
Molecular Weight537.97 g/mol
Exact Mass537.16
IUPAC Name2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESC=CCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CN(C)Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C26H27ClF3N3O4/c1-5-12-33-19(14-22(31-33)18-7-9-20(10-8-18)36-26(28,29)30)16-32(4)15-17-6-11-23(21(27)13-17)37-25(2,3)24(34)35/h5-11,13-14H,1,12,15-16H2,2-4H3,(H,34,35)
InChIKeyWXLJPYGIIWXGCM-UHFFFAOYSA-N
XLogP6.16
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.97
LogP ≤ 56.16
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-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 58907021) is 2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is C=CCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CN(C)Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is WXLJPYGIIWXGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O4/c1-5-12-33-19(14-22(31-33)18-7-9-20(10-8-18)36-26(28,29)30)16-32(4)15-17-6-11-23(21(27)13-17)37-25(2,3)24(34)35/h5-11,13-14H,1,12,15-16H2,2-4H3,(H,34,35).
What are the key properties of 2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 537.97 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[methyl-[[1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58907021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).