N-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide

C14H12F6N4O2 — CID 10339848

IUPACN-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide
SMILESNC(N)=NC(=O)C[C@@H]1c2cc(C(F)(F)F)ccc2C(=O)N1CC(F)(F)F
InChIInChI=1S/C14H12F6N4O2/c15-13(16,17)5-24-9(4-10(25)23-12(21)22)8-3-6(14(18,19)20)1-2-7(8)11(24)26/h1-3,9H,4-5H2,(H4,21,22,23,25)/t9-/m1/s1
InChIKeyZQMVRCIHVKTUGS-SECBINFHSA-N
MW382.26 g/mol
LogP1.95
Rot. Bonds3

About N-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide

N-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide (PubChem CID 10339848) has the molecular formula C14H12F6N4O2 and a molecular weight of 382.26 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide
PubChem CID10339848
Molecular FormulaC14H12F6N4O2
Molecular Weight382.26 g/mol
Exact Mass382.09
IUPAC NameN-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide
SMILESNC(N)=NC(=O)C[C@@H]1c2cc(C(F)(F)F)ccc2C(=O)N1CC(F)(F)F
InChIInChI=1S/C14H12F6N4O2/c15-13(16,17)5-24-9(4-10(25)23-12(21)22)8-3-6(14(18,19)20)1-2-7(8)11(24)26/h1-3,9H,4-5H2,(H4,21,22,23,25)/t9-/m1/s1
InChIKeyZQMVRCIHVKTUGS-SECBINFHSA-N
XLogP1.95
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide?
The IUPAC name of N-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide (CID 10339848) is N-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide.
What is the SMILES notation for N-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide?
The canonical SMILES for N-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide is NC(N)=NC(=O)C[C@@H]1c2cc(C(F)(F)F)ccc2C(=O)N1CC(F)(F)F.
What is the InChIKey of N-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide?
The InChIKey is ZQMVRCIHVKTUGS-SECBINFHSA-N. The full InChI is InChI=1S/C14H12F6N4O2/c15-13(16,17)5-24-9(4-10(25)23-12(21)22)8-3-6(14(18,19)20)1-2-7(8)11(24)26/h1-3,9H,4-5H2,(H4,21,22,23,25)/t9-/m1/s1.
What are the key properties of N-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide?
N-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide has a molecular weight of 382.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-[(1R)-3-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide is sourced from PubChem (CID 10339848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).