2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid

C26H27ClF3N3O3 — CID 58906966

IUPAC2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid
SMILESC=CCN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1C
InChIInChI=1S/C26H27ClF3N3O3/c1-5-12-33(15-17-6-11-23(21(27)13-17)36-25(2,3)24(34)35)16-20-14-22(31-32(20)4)18-7-9-19(10-8-18)26(28,29)30/h5-11,13-14H,1,12,15-16H2,2-4H3,(H,34,35)
InChIKeyLLASYWCMXKMXOB-UHFFFAOYSA-N
MW521.97 g/mol
LogP6.19
Rot. Bonds10

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

2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 58906966) has the molecular formula C26H27ClF3N3O3 and a molecular weight of 521.97 g/mol. Its IUPAC name is 2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID58906966
Molecular FormulaC26H27ClF3N3O3
Molecular Weight521.97 g/mol
Exact Mass521.17
IUPAC Name2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid
SMILESC=CCN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1C
InChIInChI=1S/C26H27ClF3N3O3/c1-5-12-33(15-17-6-11-23(21(27)13-17)36-25(2,3)24(34)35)16-20-14-22(31-32(20)4)18-7-9-19(10-8-18)26(28,29)30/h5-11,13-14H,1,12,15-16H2,2-4H3,(H,34,35)
InChIKeyLLASYWCMXKMXOB-UHFFFAOYSA-N
XLogP6.19
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.97
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid (CID 58906966) is 2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid is C=CCN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1C.
What is the InChIKey of 2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is LLASYWCMXKMXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O3/c1-5-12-33(15-17-6-11-23(21(27)13-17)36-25(2,3)24(34)35)16-20-14-22(31-32(20)4)18-7-9-19(10-8-18)26(28,29)30/h5-11,13-14H,1,12,15-16H2,2-4H3,(H,34,35).
What are the key properties of 2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid?
2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 521.97 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-prop-2-enylamino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58906966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).