2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid

C24H19F3N2O4 — CID 21264357

IUPAC2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3ccccc3C(F)(F)F)c2c1
InChIInChI=1S/C24H19F3N2O4/c1-13-9-18-22(19(10-13)33-12-20(30)31)21-15(23(28)32)6-4-8-17(21)29(18)11-14-5-2-3-7-16(14)24(25,26)27/h2-10H,11-12H2,1H3,(H2,28,32)(H,30,31)
InChIKeyCRAWEUJLRXGALU-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.73
Rot. Bonds6

About 2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid

2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid (PubChem CID 21264357) has the molecular formula C24H19F3N2O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
PubChem CID21264357
Molecular FormulaC24H19F3N2O4
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3ccccc3C(F)(F)F)c2c1
InChIInChI=1S/C24H19F3N2O4/c1-13-9-18-22(19(10-13)33-12-20(30)31)21-15(23(28)32)6-4-8-17(21)29(18)11-14-5-2-3-7-16(14)24(25,26)27/h2-10H,11-12H2,1H3,(H2,28,32)(H,30,31)
InChIKeyCRAWEUJLRXGALU-UHFFFAOYSA-N
XLogP4.73
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The IUPAC name of 2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid (CID 21264357) is 2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid is Cc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3ccccc3C(F)(F)F)c2c1.
What is the InChIKey of 2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The InChIKey is CRAWEUJLRXGALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4/c1-13-9-18-22(19(10-13)33-12-20(30)31)21-15(23(28)32)6-4-8-17(21)29(18)11-14-5-2-3-7-16(14)24(25,26)27/h2-10H,11-12H2,1H3,(H2,28,32)(H,30,31).
What are the key properties of 2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid has a molecular weight of 456.42 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid is sourced from PubChem (CID 21264357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).