N-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide

C16H16F6N4O2 — CID 10070118

IUPACN-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide
SMILESNC(N)=NC(=O)CC1c2cc(C(F)(F)F)ccc2C(=O)N1CCCC(F)(F)F
InChIInChI=1S/C16H16F6N4O2/c17-15(18,19)4-1-5-26-11(7-12(27)25-14(23)24)10-6-8(16(20,21)22)2-3-9(10)13(26)28/h2-3,6,11H,1,4-5,7H2,(H4,23,24,25,27)
InChIKeyGKWZHVINSZTHMU-UHFFFAOYSA-N
MW410.32 g/mol
LogP2.73
Rot. Bonds5

About N-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide

N-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide (PubChem CID 10070118) has the molecular formula C16H16F6N4O2 and a molecular weight of 410.32 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide
PubChem CID10070118
Molecular FormulaC16H16F6N4O2
Molecular Weight410.32 g/mol
Exact Mass410.12
IUPAC NameN-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide
SMILESNC(N)=NC(=O)CC1c2cc(C(F)(F)F)ccc2C(=O)N1CCCC(F)(F)F
InChIInChI=1S/C16H16F6N4O2/c17-15(18,19)4-1-5-26-11(7-12(27)25-14(23)24)10-6-8(16(20,21)22)2-3-9(10)13(26)28/h2-3,6,11H,1,4-5,7H2,(H4,23,24,25,27)
InChIKeyGKWZHVINSZTHMU-UHFFFAOYSA-N
XLogP2.73
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 52.73
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-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide?
The IUPAC name of N-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide (CID 10070118) is N-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide.
What is the SMILES notation for N-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide?
The canonical SMILES for N-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide is NC(N)=NC(=O)CC1c2cc(C(F)(F)F)ccc2C(=O)N1CCCC(F)(F)F.
What is the InChIKey of N-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide?
The InChIKey is GKWZHVINSZTHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N4O2/c17-15(18,19)4-1-5-26-11(7-12(27)25-14(23)24)10-6-8(16(20,21)22)2-3-9(10)13(26)28/h2-3,6,11H,1,4-5,7H2,(H4,23,24,25,27).
What are the key properties of N-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide?
N-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide has a molecular weight of 410.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-[3-oxo-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1H-isoindol-1-yl]acetamide is sourced from PubChem (CID 10070118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).