3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide

C29H20ClF9N2O3 — CID 88531281

IUPAC3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C29H20ClF9N2O3/c1-3-15-11-18(26(31,28(34,35)36)27(32,33)29(37,38)39)10-14(2)22(15)40-23(42)16-8-9-17(21(30)12-16)13-41-24(43)19-6-4-5-7-20(19)25(41)44/h4-12H,3,13H2,1-2H3,(H,40,42)
InChIKeyHWZRMUYBYKWCHX-UHFFFAOYSA-N
MW650.93 g/mol
LogP8.18
Rot. Bonds7

About 3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide

3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide (PubChem CID 88531281) has the molecular formula C29H20ClF9N2O3 and a molecular weight of 650.93 g/mol. Its IUPAC name is 3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
PubChem CID88531281
Molecular FormulaC29H20ClF9N2O3
Molecular Weight650.93 g/mol
Exact Mass650.10
IUPAC Name3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C29H20ClF9N2O3/c1-3-15-11-18(26(31,28(34,35)36)27(32,33)29(37,38)39)10-14(2)22(15)40-23(42)16-8-9-17(21(30)12-16)13-41-24(43)19-6-4-5-7-20(19)25(41)44/h4-12H,3,13H2,1-2H3,(H,40,42)
InChIKeyHWZRMUYBYKWCHX-UHFFFAOYSA-N
XLogP8.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.93
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide
CID 89106196
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide
CID 50938739
N-(2,6-diethylphenyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 31820336
3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
CID 87495556
3-chloro-N-[3-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 42641000
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 86666614
3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide
CID 59226974
N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide
CID 129016762
2-[(2-chloro-4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773635
3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 87221503

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?
The IUPAC name of 3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide (CID 88531281) is 3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?
The canonical SMILES for 3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?
The InChIKey is HWZRMUYBYKWCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF9N2O3/c1-3-15-11-18(26(31,28(34,35)36)27(32,33)29(37,38)39)10-14(2)22(15)40-23(42)16-8-9-17(21(30)12-16)13-41-24(43)19-6-4-5-7-20(19)25(41)44/h4-12H,3,13H2,1-2H3,(H,40,42).
What are the key properties of 3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?
3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide has a molecular weight of 650.93 g/mol, XLogP of 8.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide is sourced from PubChem (CID 88531281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).