2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H36F3NO4 — CID 90380227

IUPAC2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C32H36F3NO4/c1-16-10-12-22(14-18(16)3)24-20(5)25(23-13-11-17(2)19(4)15-23)27(36-30(39)32(33,34)35)21(6)26(24)28(29(37)38)40-31(7,8)9/h10-15,28H,1-9H3,(H,36,39)(H,37,38)
InChIKeyHERZYFYHQMYTBX-UHFFFAOYSA-N
MW555.64 g/mol
LogP8.31
Rot. Bonds6

About 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380227) has the molecular formula C32H36F3NO4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380227
Molecular FormulaC32H36F3NO4
Molecular Weight555.64 g/mol
Exact Mass555.26
IUPAC Name2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C32H36F3NO4/c1-16-10-12-22(14-18(16)3)24-20(5)25(23-13-11-17(2)19(4)15-23)27(36-30(39)32(33,34)35)21(6)26(24)28(29(37)38)40-31(7,8)9/h10-15,28H,1-9H3,(H,36,39)(H,37,38)
InChIKeyHERZYFYHQMYTBX-UHFFFAOYSA-N
XLogP8.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380227) is 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NC(=O)C(F)(F)F)cc1C.
What is the InChIKey of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is HERZYFYHQMYTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3NO4/c1-16-10-12-22(14-18(16)3)24-20(5)25(23-13-11-17(2)19(4)15-23)27(36-30(39)32(33,34)35)21(6)26(24)28(29(37)38)40-31(7,8)9/h10-15,28H,1-9H3,(H,36,39)(H,37,38).
What are the key properties of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 555.64 g/mol, XLogP of 8.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).