3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide

C25H17F4N3O2 — CID 130362339

IUPAC3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide
SMILESC=CC(=O)N1Cc2cccc(-c3c(F)cc(C(N)=O)c4[nH]c5cc(C(F)(F)F)ccc5c34)c2C1
InChIInChI=1S/C25H17F4N3O2/c1-2-20(33)32-10-12-4-3-5-14(17(12)11-32)21-18(26)9-16(24(30)34)23-22(21)15-7-6-13(25(27,28)29)8-19(15)31-23/h2-9,31H,1,10-11H2,(H2,30,34)
InChIKeyIFKMMLVTRWJHNA-UHFFFAOYSA-N
MW467.42 g/mol
LogP5.27
Rot. Bonds3

About 3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide

3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide (PubChem CID 130362339) has the molecular formula C25H17F4N3O2 and a molecular weight of 467.42 g/mol. Its IUPAC name is 3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide
PubChem CID130362339
Molecular FormulaC25H17F4N3O2
Molecular Weight467.42 g/mol
Exact Mass467.13
IUPAC Name3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide
SMILESC=CC(=O)N1Cc2cccc(-c3c(F)cc(C(N)=O)c4[nH]c5cc(C(F)(F)F)ccc5c34)c2C1
InChIInChI=1S/C25H17F4N3O2/c1-2-20(33)32-10-12-4-3-5-14(17(12)11-32)21-18(26)9-16(24(30)34)23-22(21)15-7-6-13(25(27,28)29)8-19(15)31-23/h2-9,31H,1,10-11H2,(H2,30,34)
InChIKeyIFKMMLVTRWJHNA-UHFFFAOYSA-N
XLogP5.27
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.42
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide (CID 130362339) is 3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide is C=CC(=O)N1Cc2cccc(-c3c(F)cc(C(N)=O)c4[nH]c5cc(C(F)(F)F)ccc5c34)c2C1.
What is the InChIKey of 3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
The InChIKey is IFKMMLVTRWJHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3O2/c1-2-20(33)32-10-12-4-3-5-14(17(12)11-32)21-18(26)9-16(24(30)34)23-22(21)15-7-6-13(25(27,28)29)8-19(15)31-23/h2-9,31H,1,10-11H2,(H2,30,34).
What are the key properties of 3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide has a molecular weight of 467.42 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-prop-2-enoyl-1,3-dihydroisoindol-4-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 130362339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).