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

C28H33ClF3N3O4 — CID 58907087

IUPAC2-[2-chloro-4-[[methyl-[[1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)CCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CN(C)Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C28H33ClF3N3O4/c1-18(2)12-13-35-21(15-24(33-35)20-7-9-22(10-8-20)38-28(30,31)32)17-34(5)16-19-6-11-25(23(29)14-19)39-27(3,4)26(36)37/h6-11,14-15,18H,12-13,16-17H2,1-5H3,(H,36,37)
InChIKeyCMTMASCJYXWARS-UHFFFAOYSA-N
MW568.04 g/mol
LogP7.02
Rot. Bonds12

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

2-[2-chloro-4-[[methyl-[[1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 58907087) has the molecular formula C28H33ClF3N3O4 and a molecular weight of 568.04 g/mol. Its IUPAC name is 2-[2-chloro-4-[[methyl-[[1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[[methyl-[[1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID58907087
Molecular FormulaC28H33ClF3N3O4
Molecular Weight568.04 g/mol
Exact Mass567.21
IUPAC Name2-[2-chloro-4-[[methyl-[[1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)CCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CN(C)Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C28H33ClF3N3O4/c1-18(2)12-13-35-21(15-24(33-35)20-7-9-22(10-8-20)38-28(30,31)32)17-34(5)16-19-6-11-25(23(29)14-19)39-27(3,4)26(36)37/h6-11,14-15,18H,12-13,16-17H2,1-5H3,(H,36,37)
InChIKeyCMTMASCJYXWARS-UHFFFAOYSA-N
XLogP7.02
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.04
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[methyl-[[1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-4-[[methyl-[[1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 58907087) is 2-[2-chloro-4-[[methyl-[[1-(3-methylbutyl)-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-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-4-[[methyl-[[1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is CC(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-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is CMTMASCJYXWARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N3O4/c1-18(2)12-13-35-21(15-24(33-35)20-7-9-22(10-8-20)38-28(30,31)32)17-34(5)16-19-6-11-25(23(29)14-19)39-27(3,4)26(36)37/h6-11,14-15,18H,12-13,16-17H2,1-5H3,(H,36,37).
What are the key properties of 2-[2-chloro-4-[[methyl-[[1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[2-chloro-4-[[methyl-[[1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 568.04 g/mol, XLogP of 7.02, 12 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-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58907087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).