3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

C26H17F7N2O3 — CID 118343275

IUPAC3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(CC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)N2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C26H17F7N2O3/c1-11-7-8-13(9-12(11)2)10-16(35-24(37)14-5-3-4-6-15(14)25(35)38)23(36)34-22-20(29)18(27)17(26(31,32)33)19(28)21(22)30/h3-9,16H,10H2,1-2H3,(H,34,36)
InChIKeyPSBQMEBEAGEQLQ-UHFFFAOYSA-N
MW538.42 g/mol
LogP5.72
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 118343275) has the molecular formula C26H17F7N2O3 and a molecular weight of 538.42 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
PubChem CID118343275
Molecular FormulaC26H17F7N2O3
Molecular Weight538.42 g/mol
Exact Mass538.11
IUPAC Name3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(CC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)N2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C26H17F7N2O3/c1-11-7-8-13(9-12(11)2)10-16(35-24(37)14-5-3-4-6-15(14)25(35)38)23(36)34-22-20(29)18(27)17(26(31,32)33)19(28)21(22)30/h3-9,16H,10H2,1-2H3,(H,34,36)
InChIKeyPSBQMEBEAGEQLQ-UHFFFAOYSA-N
XLogP5.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.42
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (CID 118343275) is 3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is Cc1ccc(CC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)N2C(=O)c3ccccc3C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PSBQMEBEAGEQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F7N2O3/c1-11-7-8-13(9-12(11)2)10-16(35-24(37)14-5-3-4-6-15(14)25(35)38)23(36)34-22-20(29)18(27)17(26(31,32)33)19(28)21(22)30/h3-9,16H,10H2,1-2H3,(H,34,36).
What are the key properties of 3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 538.42 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 118343275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).