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

C31H35F4NO2 — CID 162543167

IUPAC2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1cc(CN(CCC(C)C)Cc2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C31H35F4NO2/c1-4-5-29(30(37)38)26-17-23(16-25(18-26)24-8-10-27(11-9-24)31(33,34)35)20-36(15-14-21(2)3)19-22-6-12-28(32)13-7-22/h6-13,16-18,21,29H,4-5,14-15,19-20H2,1-3H3,(H,37,38)
InChIKeyREJJBCWLHJWJED-UHFFFAOYSA-N
MW529.62 g/mol
LogP8.53
Rot. Bonds12

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

2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 162543167) has the molecular formula C31H35F4NO2 and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID162543167
Molecular FormulaC31H35F4NO2
Molecular Weight529.62 g/mol
Exact Mass529.26
IUPAC Name2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1cc(CN(CCC(C)C)Cc2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C31H35F4NO2/c1-4-5-29(30(37)38)26-17-23(16-25(18-26)24-8-10-27(11-9-24)31(33,34)35)20-36(15-14-21(2)3)19-22-6-12-28(32)13-7-22/h6-13,16-18,21,29H,4-5,14-15,19-20H2,1-3H3,(H,37,38)
InChIKeyREJJBCWLHJWJED-UHFFFAOYSA-N
XLogP8.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 162543167) is 2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CCCC(C(=O)O)c1cc(CN(CCC(C)C)Cc2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is REJJBCWLHJWJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4NO2/c1-4-5-29(30(37)38)26-17-23(16-25(18-26)24-8-10-27(11-9-24)31(33,34)35)20-36(15-14-21(2)3)19-22-6-12-28(32)13-7-22/h6-13,16-18,21,29H,4-5,14-15,19-20H2,1-3H3,(H,37,38).
What are the key properties of 2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 529.62 g/mol, XLogP of 8.53, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 162543167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).