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

C29H20ClF3N2O4 — CID 21264326

IUPAC2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
SMILESNC(=O)c1cccc2c1c1c(OCC(=O)O)cc(-c3ccc(Cl)cc3)cc1n2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H20ClF3N2O4/c30-20-9-7-17(8-10-20)18-12-23-27(24(13-18)39-15-25(36)37)26-21(28(34)38)5-2-6-22(26)35(23)14-16-3-1-4-19(11-16)29(31,32)33/h1-13H,14-15H2,(H2,34,38)(H,36,37)
InChIKeySCMMDDJHHVJWSN-UHFFFAOYSA-N
MW552.94 g/mol
LogP6.74
Rot. Bonds7

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

2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid (PubChem CID 21264326) has the molecular formula C29H20ClF3N2O4 and a molecular weight of 552.94 g/mol. Its IUPAC name is 2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
PubChem CID21264326
Molecular FormulaC29H20ClF3N2O4
Molecular Weight552.94 g/mol
Exact Mass552.11
IUPAC Name2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
SMILESNC(=O)c1cccc2c1c1c(OCC(=O)O)cc(-c3ccc(Cl)cc3)cc1n2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H20ClF3N2O4/c30-20-9-7-17(8-10-20)18-12-23-27(24(13-18)39-15-25(36)37)26-21(28(34)38)5-2-6-22(26)35(23)14-16-3-1-4-19(11-16)29(31,32)33/h1-13H,14-15H2,(H2,34,38)(H,36,37)
InChIKeySCMMDDJHHVJWSN-UHFFFAOYSA-N
XLogP6.74
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.94
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-carbamoyl-9-[(3-carbamoylphenyl)methyl]-2-phenylcarbazol-4-yl]oxyacetic acid
CID 70241092
2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 70242409
2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid
CID 22337722
7-(2,6-dichlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 174399747
2-[5-carbamoyl-9-[(3-iodophenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 10207176
8-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 174414627
2-[9-benzyl-5-carbamoyl-2-(4-chlorophenyl)carbazol-4-yl]-2-hydroxyacetic acid
CID 141226865
2-[5-carbamoyl-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
CID 10298294
5-hydroxy-7-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 22740787
7-ethyl-5-hydroxy-9-[[3-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 22738225
7-(4-chlorophenyl)-9-[(3-cyanophenyl)methyl]-5-hydroxycarbazole-4-carboxamide
CID 22741187
2-[5-carbamoyl-2-(furan-2-yl)-9-[(4-phenylmethoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 67567398

Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The IUPAC name of 2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid (CID 21264326) is 2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid is NC(=O)c1cccc2c1c1c(OCC(=O)O)cc(-c3ccc(Cl)cc3)cc1n2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The InChIKey is SCMMDDJHHVJWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N2O4/c30-20-9-7-17(8-10-20)18-12-23-27(24(13-18)39-15-25(36)37)26-21(28(34)38)5-2-6-22(26)35(23)14-16-3-1-4-19(11-16)29(31,32)33/h1-13H,14-15H2,(H2,34,38)(H,36,37).
What are the key properties of 2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid has a molecular weight of 552.94 g/mol, XLogP of 6.74, 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-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid is sourced from PubChem (CID 21264326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).