2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

C28H28ClF4NO2 — CID 25266245

IUPAC2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)CCN(Cc1cc(CC(=O)O)cc(-c2ccc(C(F)(F)F)cc2)c1)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C28H28ClF4NO2/c1-18(2)9-10-34(16-19-3-8-25(29)26(30)14-19)17-21-11-20(15-27(35)36)12-23(13-21)22-4-6-24(7-5-22)28(31,32)33/h3-8,11-14,18H,9-10,15-17H2,1-2H3,(H,35,36)
InChIKeyWMBDDNDKGHSXJV-UHFFFAOYSA-N
MW521.98 g/mol
LogP7.84
Rot. Bonds10

About 2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 25266245) has the molecular formula C28H28ClF4NO2 and a molecular weight of 521.98 g/mol. Its IUPAC name is 2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID25266245
Molecular FormulaC28H28ClF4NO2
Molecular Weight521.98 g/mol
Exact Mass521.17
IUPAC Name2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)CCN(Cc1cc(CC(=O)O)cc(-c2ccc(C(F)(F)F)cc2)c1)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C28H28ClF4NO2/c1-18(2)9-10-34(16-19-3-8-25(29)26(30)14-19)17-21-11-20(15-27(35)36)12-23(13-21)22-4-6-24(7-5-22)28(31,32)33/h3-8,11-14,18H,9-10,15-17H2,1-2H3,(H,35,36)
InChIKeyWMBDDNDKGHSXJV-UHFFFAOYSA-N
XLogP7.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 25266245) is 2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is CC(C)CCN(Cc1cc(CC(=O)O)cc(-c2ccc(C(F)(F)F)cc2)c1)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is WMBDDNDKGHSXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF4NO2/c1-18(2)9-10-34(16-19-3-8-25(29)26(30)14-19)17-21-11-20(15-27(35)36)12-23(13-21)22-4-6-24(7-5-22)28(31,32)33/h3-8,11-14,18H,9-10,15-17H2,1-2H3,(H,35,36).
What are the key properties of 2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 521.98 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 25266245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).