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

C30H19Br2F8NO3 — CID 70693239

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

2-[4-[[4-[2,4-bis(trifluoromethyl)phenoxy]phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]-3,5-dibromophenyl]acetic acid (PubChem CID 70693239) has the molecular formula C30H19Br2F8NO3 and a molecular weight of 753.28 g/mol. Its IUPAC name is 2-[4-[[4-[2,4-bis(trifluoromethyl)phenoxy]phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]-3,5-dibromophenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[2,4-bis(trifluoromethyl)phenoxy]phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]-3,5-dibromophenyl]acetic acid
• PubChem CID: 70693239
• Molecular Formula: C30H19Br2F8NO3
• Molecular Weight: 753.28 g/mol
• Exact Mass: 750.96
• IUPAC Name: 2-[4-[[4-[2,4-bis(trifluoromethyl)phenoxy]phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]-3,5-dibromophenyl]acetic acid
• SMILES: O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
• InChI: InChI=1S/C30H19Br2F8NO3/c31-24-9-17(11-27(42)43)10-25(32)28(24)41(15-18-7-20(33)13-21(34)8-18)14-16-1-4-22(5-2-16)44-26-6-3-19(29(35,36)37)12-23(26)30(38,39)40/h1-10,12-13H,11,14-15H2,(H,42,43)
• InChIKey: YBJAQXUJBIZTGQ-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.28
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2,4-bis(trifluoromethyl)phenoxy]phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]-3,5-dibromophenyl]acetic acid?

The IUPAC name of 2-[4-[[4-[2,4-bis(trifluoromethyl)phenoxy]phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]-3,5-dibromophenyl]acetic acid (CID 70693239) is 2-[4-[[4-[2,4-bis(trifluoromethyl)phenoxy]phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]-3,5-dibromophenyl]acetic acid.

What is the SMILES notation for 2-[4-[[4-[2,4-bis(trifluoromethyl)phenoxy]phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]-3,5-dibromophenyl]acetic acid?

The canonical SMILES for 2-[4-[[4-[2,4-bis(trifluoromethyl)phenoxy]phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]-3,5-dibromophenyl]acetic acid is O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1.

What is the InChIKey of 2-[4-[[4-[2,4-bis(trifluoromethyl)phenoxy]phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]-3,5-dibromophenyl]acetic acid?

The InChIKey is YBJAQXUJBIZTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Br2F8NO3/c31-24-9-17(11-27(42)43)10-25(32)28(24)41(15-18-7-20(33)13-21(34)8-18)14-16-1-4-22(5-2-16)44-26-6-3-19(29(35,36)37)12-23(26)30(38,39)40/h1-10,12-13H,11,14-15H2,(H,42,43).

What are the key properties of 2-[4-[[4-[2,4-bis(trifluoromethyl)phenoxy]phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]-3,5-dibromophenyl]acetic acid?

2-[4-[[4-[2,4-bis(trifluoromethyl)phenoxy]phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]-3,5-dibromophenyl]acetic acid has a molecular weight of 753.28 g/mol, XLogP of 10.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2,4-bis(trifluoromethyl)phenoxy]phenyl]methyl-[(3,5-difluorophenyl)methyl]amino]-3,5-dibromophenyl]acetic acid is sourced from PubChem (CID 70693239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).