2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid

C29H20Br2F5NO3 — CID 70693238

IUPAC2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3C(F)(F)F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C29H20Br2F5NO3/c30-24-11-18(13-27(38)39)12-25(31)28(24)37(16-19-9-20(32)14-21(33)10-19)15-17-5-7-22(8-6-17)40-26-4-2-1-3-23(26)29(34,35)36/h1-12,14H,13,15-16H2,(H,38,39)
InChIKeyINBJWXVAOUPPNY-UHFFFAOYSA-N
MW685.28 g/mol
LogP9.13
Rot. Bonds9

About 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid

2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid (PubChem CID 70693238) has the molecular formula C29H20Br2F5NO3 and a molecular weight of 685.28 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid
PubChem CID70693238
Molecular FormulaC29H20Br2F5NO3
Molecular Weight685.28 g/mol
Exact Mass682.97
IUPAC Name2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3C(F)(F)F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C29H20Br2F5NO3/c30-24-11-18(13-27(38)39)12-25(31)28(24)37(16-19-9-20(32)14-21(33)10-19)15-17-5-7-22(8-6-17)40-26-4-2-1-3-23(26)29(34,35)36/h1-12,14H,13,15-16H2,(H,38,39)
InChIKeyINBJWXVAOUPPNY-UHFFFAOYSA-N
XLogP9.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.28
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid (CID 70693238) is 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3C(F)(F)F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid?
The InChIKey is INBJWXVAOUPPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Br2F5NO3/c30-24-11-18(13-27(38)39)12-25(31)28(24)37(16-19-9-20(32)14-21(33)10-19)15-17-5-7-22(8-6-17)40-26-4-2-1-3-23(26)29(34,35)36/h1-12,14H,13,15-16H2,(H,38,39).
What are the key properties of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid?
2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid has a molecular weight of 685.28 g/mol, XLogP of 9.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-[2-(trifluoromethyl)phenoxy]phenyl]methyl]amino]phenyl]acetic acid is sourced from PubChem (CID 70693238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).