2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid

C26H22F4N2O5 — CID 151706582

IUPAC2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid
SMILESCCCc1cc(OOCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3ccc(F)c(C(F)(F)F)c3)c2c1
InChIInChI=1S/C26H22F4N2O5/c1-2-4-14-10-20-24(21(11-14)37-36-13-22(33)34)23-16(25(31)35)5-3-6-19(23)32(20)12-15-7-8-18(27)17(9-15)26(28,29)30/h3,5-11H,2,4,12-13H2,1H3,(H2,31,35)(H,33,34)
InChIKeyRFSBYJBWSAYLMW-UHFFFAOYSA-N
MW518.46 g/mol
LogP5.45
Rot. Bonds9

About 2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid

2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid (PubChem CID 151706582) has the molecular formula C26H22F4N2O5 and a molecular weight of 518.46 g/mol. Its IUPAC name is 2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid
PubChem CID151706582
Molecular FormulaC26H22F4N2O5
Molecular Weight518.46 g/mol
Exact Mass518.15
IUPAC Name2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid
SMILESCCCc1cc(OOCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3ccc(F)c(C(F)(F)F)c3)c2c1
InChIInChI=1S/C26H22F4N2O5/c1-2-4-14-10-20-24(21(11-14)37-36-13-22(33)34)23-16(25(31)35)5-3-6-19(23)32(20)12-15-7-8-18(27)17(9-15)26(28,29)30/h3,5-11H,2,4,12-13H2,1H3,(H2,31,35)(H,33,34)
InChIKeyRFSBYJBWSAYLMW-UHFFFAOYSA-N
XLogP5.45
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 55.45
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

2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid
CID 151981594
7-ethyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 174414795
2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 151626798
2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 70242409
2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 70240902
9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-propylcarbazole-4-carboxamide
CID 174414518
2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid
CID 151349346
2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264326
2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264357
7-(2,4-dichlorophenyl)-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 175235617
2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
CID 10161721
9-[[4-(difluoromethoxy)phenyl]methyl]-7-propylcarbazole-4-carboxamide
CID 175233543

Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid?
The IUPAC name of 2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid (CID 151706582) is 2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid.
What is the SMILES notation for 2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid?
The canonical SMILES for 2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid is CCCc1cc(OOCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3ccc(F)c(C(F)(F)F)c3)c2c1.
What is the InChIKey of 2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid?
The InChIKey is RFSBYJBWSAYLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O5/c1-2-4-14-10-20-24(21(11-14)37-36-13-22(33)34)23-16(25(31)35)5-3-6-19(23)32(20)12-15-7-8-18(27)17(9-15)26(28,29)30/h3,5-11H,2,4,12-13H2,1H3,(H2,31,35)(H,33,34).
What are the key properties of 2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid?
2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid has a molecular weight of 518.46 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid is sourced from PubChem (CID 151706582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).