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

C24H25ClF3N3O3 — CID 58906996

IUPAC2-[2-chloro-4-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1C
InChIInChI=1S/C24H25ClF3N3O3/c1-23(2,22(32)33)34-21-10-5-15(11-19(21)25)13-30(3)14-18-12-20(29-31(18)4)16-6-8-17(9-7-16)24(26,27)28/h5-12H,13-14H2,1-4H3,(H,32,33)
InChIKeyJIGDRFHJUPGBGM-UHFFFAOYSA-N
MW495.93 g/mol
LogP5.63
Rot. Bonds8

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

2-[2-chloro-4-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 58906996) has the molecular formula C24H25ClF3N3O3 and a molecular weight of 495.93 g/mol. Its IUPAC name is 2-[2-chloro-4-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID58906996
Molecular FormulaC24H25ClF3N3O3
Molecular Weight495.93 g/mol
Exact Mass495.15
IUPAC Name2-[2-chloro-4-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1C
InChIInChI=1S/C24H25ClF3N3O3/c1-23(2,22(32)33)34-21-10-5-15(11-19(21)25)13-30(3)14-18-12-20(29-31(18)4)16-6-8-17(9-7-16)24(26,27)28/h5-12H,13-14H2,1-4H3,(H,32,33)
InChIKeyJIGDRFHJUPGBGM-UHFFFAOYSA-N
XLogP5.63
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-4-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 58906996) is 2-[2-chloro-4-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-4-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is CN(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-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is JIGDRFHJUPGBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O3/c1-23(2,22(32)33)34-21-10-5-15(11-19(21)25)13-30(3)14-18-12-20(29-31(18)4)16-6-8-17(9-7-16)24(26,27)28/h5-12H,13-14H2,1-4H3,(H,32,33).
What are the key properties of 2-[2-chloro-4-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[2-chloro-4-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 495.93 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[methyl-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58906996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).