2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid

C27H24F4N2O4 — CID 151626798

IUPAC2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
SMILESCCCCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3cccc(C(F)(F)F)c3F)c2c1
InChIInChI=1S/C27H24F4N2O4/c1-2-3-6-15-11-20-24(21(12-15)37-14-22(34)35)23-17(26(32)36)8-5-10-19(23)33(20)13-16-7-4-9-18(25(16)28)27(29,30)31/h4-5,7-12H,2-3,6,13-14H2,1H3,(H2,32,36)(H,34,35)
InChIKeyQPRADUJGCVUZCE-UHFFFAOYSA-N
MW516.49 g/mol
LogP5.91
Rot. Bonds9

About 2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid

2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid (PubChem CID 151626798) has the molecular formula C27H24F4N2O4 and a molecular weight of 516.49 g/mol. Its IUPAC name is 2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
PubChem CID151626798
Molecular FormulaC27H24F4N2O4
Molecular Weight516.49 g/mol
Exact Mass516.17
IUPAC Name2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
SMILESCCCCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3cccc(C(F)(F)F)c3F)c2c1
InChIInChI=1S/C27H24F4N2O4/c1-2-3-6-15-11-20-24(21(12-15)37-14-22(34)35)23-17(26(32)36)8-5-10-19(23)33(20)13-16-7-4-9-18(25(16)28)27(29,30)31/h4-5,7-12H,2-3,6,13-14H2,1H3,(H2,32,36)(H,34,35)
InChIKeyQPRADUJGCVUZCE-UHFFFAOYSA-N
XLogP5.91
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid with MolForge

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Related Compounds

2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264357
2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 70240902
2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 70242409
2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid
CID 151706582
2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 21264313
2-[5-carbamoyl-9-[2-(2,3-difluorophenyl)ethyl]carbazol-4-yl]oxyacetic acid
CID 154451965
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-(3-phenylpropyl)carbazol-4-yl]oxyacetic acid
CID 22740410
[5-carbamoyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] 2-hydroxyacetate
CID 90986809
2-[5-carbamoyl-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
CID 10298294
7-butyl-9-[(2-ethoxyphenyl)methyl]carbazole-4-carboxamide
CID 174400416
methyl 2-[5-carbamoyl-9-[(2,3-difluorophenyl)methyl]carbazol-4-yl]oxyacetate
CID 86756275

Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid (CID 151626798) is 2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid is CCCCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3cccc(C(F)(F)F)c3F)c2c1.
What is the InChIKey of 2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The InChIKey is QPRADUJGCVUZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N2O4/c1-2-3-6-15-11-20-24(21(12-15)37-14-22(34)35)23-17(26(32)36)8-5-10-19(23)33(20)13-16-7-4-9-18(25(16)28)27(29,30)31/h4-5,7-12H,2-3,6,13-14H2,1H3,(H2,32,36)(H,34,35).
What are the key properties of 2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid has a molecular weight of 516.49 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid is sourced from PubChem (CID 151626798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).