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

C25H20F4N2O4 — CID 70242409

IUPAC2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
SMILESCCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3cc(C(F)(F)F)ccc3F)c2c1
InChIInChI=1S/C25H20F4N2O4/c1-2-13-8-19-23(20(9-13)35-12-21(32)33)22-16(24(30)34)4-3-5-18(22)31(19)11-14-10-15(25(27,28)29)6-7-17(14)26/h3-10H,2,11-12H2,1H3,(H2,30,34)(H,32,33)
InChIKeyCUEWRSDRTOQMTG-UHFFFAOYSA-N
MW488.44 g/mol
LogP5.13
Rot. Bonds7

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

2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid (PubChem CID 70242409) has the molecular formula C25H20F4N2O4 and a molecular weight of 488.44 g/mol. Its IUPAC name is 2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
PubChem CID70242409
Molecular FormulaC25H20F4N2O4
Molecular Weight488.44 g/mol
Exact Mass488.14
IUPAC Name2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
SMILESCCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3cc(C(F)(F)F)ccc3F)c2c1
InChIInChI=1S/C25H20F4N2O4/c1-2-13-8-19-23(20(9-13)35-12-21(32)33)22-16(24(30)34)4-3-5-18(22)31(19)11-14-10-15(25(27,28)29)6-7-17(14)26/h3-10H,2,11-12H2,1H3,(H2,30,34)(H,32,33)
InChIKeyCUEWRSDRTOQMTG-UHFFFAOYSA-N
XLogP5.13
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 21264313
2-[5-carbamoyl-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
CID 10298294
2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 151626798
2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264326
9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-propylcarbazole-4-carboxamide
CID 174414518
8-fluoro-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 175235633
2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264357
9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide
CID 174401347
7-ethyl-5-hydroxy-9-[[3-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 22738225
9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-phenylcarbazole-4-carboxamide
CID 174401684
9-[(2,5-difluorophenyl)methyl]-7-(trifluoromethyl)carbazole-4-carboxamide
CID 174400744
2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid
CID 151706582

Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The IUPAC name of 2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid (CID 70242409) is 2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid is CCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3cc(C(F)(F)F)ccc3F)c2c1.
What is the InChIKey of 2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The InChIKey is CUEWRSDRTOQMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O4/c1-2-13-8-19-23(20(9-13)35-12-21(32)33)22-16(24(30)34)4-3-5-18(22)31(19)11-14-10-15(25(27,28)29)6-7-17(14)26/h3-10H,2,11-12H2,1H3,(H2,30,34)(H,32,33).
What are the key properties of 2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid has a molecular weight of 488.44 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid is sourced from PubChem (CID 70242409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).