1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide

C24H8F15N3O3 — CID 88545240

IUPAC1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide
SMILESO=C(CC(CC(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H8F15N3O3/c25-6-9(28)15(34)21(16(35)10(6)29)40-4(43)1-3(24(45)42-23-19(38)13(32)8(27)14(33)20(23)39)2-5(44)41-22-17(36)11(30)7(26)12(31)18(22)37/h3H,1-2H2,(H,40,43)(H,41,44)(H,42,45)
InChIKeyWSMFVXOHMZOYQX-UHFFFAOYSA-N
MW671.32 g/mol
LogP6.39
Rot. Bonds8

About 1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide

1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide (PubChem CID 88545240) has the molecular formula C24H8F15N3O3 and a molecular weight of 671.32 g/mol. Its IUPAC name is 1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide.

Molecular Properties

Compound Name1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide
PubChem CID88545240
Molecular FormulaC24H8F15N3O3
Molecular Weight671.32 g/mol
Exact Mass671.03
IUPAC Name1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide
SMILESO=C(CC(CC(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H8F15N3O3/c25-6-9(28)15(34)21(16(35)10(6)29)40-4(43)1-3(24(45)42-23-19(38)13(32)8(27)14(33)20(23)39)2-5(44)41-22-17(36)11(30)7(26)12(31)18(22)37/h3H,1-2H2,(H,40,43)(H,41,44)(H,42,45)
InChIKeyWSMFVXOHMZOYQX-UHFFFAOYSA-N
XLogP6.39
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.32
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N,3-N-tris(2,4,6-trimethylphenyl)propane-1,2,3-tricarboxamide
CID 67992232
2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)pentanamide
CID 115564259
N-(2,3,4,5,6-pentafluorophenyl)-2-(propan-2-ylamino)acetamide
CID 78907367
3-chloro-2-methyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 113336694
2-methoxy-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 113225588
(2R)-2-amino-N-(2,3,4,5,6-pentafluorophenyl)pentanamide
CID 107570332
(2S)-2-amino-4-methyl-N-(2,3,4,5,6-pentafluorophenyl)pentanamide
CID 115564487
4-amino-2-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
CID 115564436
S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate
CID 87473950
2-amino-N-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]acetamide
CID 115564486
3-amino-3-hydroxyimino-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 115564784
2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
CID 115564579

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide?
The IUPAC name of 1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide (CID 88545240) is 1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide.
What is the SMILES notation for 1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide?
The canonical SMILES for 1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide is O=C(CC(CC(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide?
The InChIKey is WSMFVXOHMZOYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8F15N3O3/c25-6-9(28)15(34)21(16(35)10(6)29)40-4(43)1-3(24(45)42-23-19(38)13(32)8(27)14(33)20(23)39)2-5(44)41-22-17(36)11(30)7(26)12(31)18(22)37/h3H,1-2H2,(H,40,43)(H,41,44)(H,42,45).
What are the key properties of 1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide?
1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide has a molecular weight of 671.32 g/mol, XLogP of 6.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3-N-tris(2,3,4,5,6-pentafluorophenyl)propane-1,2,3-tricarboxamide is sourced from PubChem (CID 88545240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).