3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

C18H15F7N2O3 — CID 19591081

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C18H15F7N2O3/c19-11-10(18(23,24)25)12(20)14(22)15(13(11)21)26-9(28)5-6-27-16(29)7-3-1-2-4-8(7)17(27)30/h7-8H,1-6H2,(H,26,28)
InChIKeyBEHIXSGGHLVSLN-UHFFFAOYSA-N
MW440.32 g/mol
LogP3.77
Rot. Bonds4

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 19591081) has the molecular formula C18H15F7N2O3 and a molecular weight of 440.32 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
PubChem CID19591081
Molecular FormulaC18H15F7N2O3
Molecular Weight440.32 g/mol
Exact Mass440.10
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C18H15F7N2O3/c19-11-10(18(23,24)25)12(20)14(22)15(13(11)21)26-9(28)5-6-27-16(29)7-3-1-2-4-8(7)17(27)30/h7-8H,1-6H2,(H,26,28)
InChIKeyBEHIXSGGHLVSLN-UHFFFAOYSA-N
XLogP3.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.77
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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Related Compounds

N-(3,5-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51269851
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2678790
N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 19590945
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 134010367
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 17415232
2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 43015781
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)propanamide
CID 71907585
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide
CID 9115899
N-(3-acetamido-4-fluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46420998
4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide
CID 2710787
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2694590

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (CID 19591081) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is BEHIXSGGHLVSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F7N2O3/c19-11-10(18(23,24)25)12(20)14(22)15(13(11)21)26-9(28)5-6-27-16(29)7-3-1-2-4-8(7)17(27)30/h7-8H,1-6H2,(H,26,28).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 440.32 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 19591081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).