2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid

C23H16ClF3N2O5 — CID 151349346

IUPAC2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid
SMILESNC(=O)c1cccc2c1c1c(OOCC(=O)O)ccc(Cl)c1n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H16ClF3N2O5/c24-15-8-9-17(34-33-11-18(30)31)20-19-13(22(28)32)5-3-7-16(19)29(21(15)20)10-12-4-1-2-6-14(12)23(25,26)27/h1-9H,10-11H2,(H2,28,32)(H,30,31)
InChIKeyOMDNCHHBZAJBCB-UHFFFAOYSA-N
MW492.84 g/mol
LogP5.01
Rot. Bonds7

About 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid

2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid (PubChem CID 151349346) has the molecular formula C23H16ClF3N2O5 and a molecular weight of 492.84 g/mol. Its IUPAC name is 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid
PubChem CID151349346
Molecular FormulaC23H16ClF3N2O5
Molecular Weight492.84 g/mol
Exact Mass492.07
IUPAC Name2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid
SMILESNC(=O)c1cccc2c1c1c(OOCC(=O)O)ccc(Cl)c1n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H16ClF3N2O5/c24-15-8-9-17(34-33-11-18(30)31)20-19-13(22(28)32)5-3-7-16(19)29(21(15)20)10-12-4-1-2-6-14(12)23(25,26)27/h1-9H,10-11H2,(H2,28,32)(H,30,31)
InChIKeyOMDNCHHBZAJBCB-UHFFFAOYSA-N
XLogP5.01
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetate
CID 151305881
2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264357
[5-carbamoyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] 2-hydroxyacetate
CID 90986809
7-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 174401716
2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 151626798
2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid
CID 151706582
7-ethyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 174414256
2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
CID 10161721
2-[5-carbamoyl-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
CID 10298294
9-[(3-chloro-2-fluorophenyl)methyl]-8-fluorocarbazole-4-carboxamide
CID 174417772
2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264326
2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 70242409

Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid?
The IUPAC name of 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid (CID 151349346) is 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid.
What is the SMILES notation for 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid?
The canonical SMILES for 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid is NC(=O)c1cccc2c1c1c(OOCC(=O)O)ccc(Cl)c1n2Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid?
The InChIKey is OMDNCHHBZAJBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O5/c24-15-8-9-17(34-33-11-18(30)31)20-19-13(22(28)32)5-3-7-16(19)29(21(15)20)10-12-4-1-2-6-14(12)23(25,26)27/h1-9H,10-11H2,(H2,28,32)(H,30,31).
What are the key properties of 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid?
2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid has a molecular weight of 492.84 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid is sourced from PubChem (CID 151349346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).