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

C26H11F13N2O3 — CID 118343344

IUPAC2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)N1C(=O)c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C1=O
InChIInChI=1S/C26H11F13N2O3/c1-8(21(42)40-20-18(29)16(27)15(26(37,38)39)17(28)19(20)30)41-22(43)13-4-2-3-12(14(13)23(41)44)9-5-10(24(31,32)33)7-11(6-9)25(34,35)36/h2-8H,1H3,(H,40,42)
InChIKeyXUFZQIPYVDNMIG-UHFFFAOYSA-N
MW646.36 g/mol
LogP7.59
Rot. Bonds4

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

2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 118343344) has the molecular formula C26H11F13N2O3 and a molecular weight of 646.36 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
PubChem CID118343344
Molecular FormulaC26H11F13N2O3
Molecular Weight646.36 g/mol
Exact Mass646.06
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)N1C(=O)c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C1=O
InChIInChI=1S/C26H11F13N2O3/c1-8(21(42)40-20-18(29)16(27)15(26(37,38)39)17(28)19(20)30)41-22(43)13-4-2-3-12(14(13)23(41)44)9-5-10(24(31,32)33)7-11(6-9)25(34,35)36/h2-8H,1H3,(H,40,42)
InChIKeyXUFZQIPYVDNMIG-UHFFFAOYSA-N
XLogP7.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.36
LogP ≤ 57.59
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 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (CID 118343344) is 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)N1C(=O)c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C1=O.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is XUFZQIPYVDNMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H11F13N2O3/c1-8(21(42)40-20-18(29)16(27)15(26(37,38)39)17(28)19(20)30)41-22(43)13-4-2-3-12(14(13)23(41)44)9-5-10(24(31,32)33)7-11(6-9)25(34,35)36/h2-8H,1H3,(H,40,42).
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 646.36 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 118343344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).