2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide

C17H18F6N6O — CID 2730782

IUPAC2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide
SMILESCC(C(=O)NN=CC(C)(C)C)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H18F6N6O/c1-9(14(30)26-24-8-15(2,3)4)29-27-13(25-28-29)10-5-11(16(18,19)20)7-12(6-10)17(21,22)23/h5-9H,1-4H3,(H,26,30)
InChIKeyHHJBHTVJXZXXGA-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.09
Rot. Bonds4

About 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide

2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide (PubChem CID 2730782) has the molecular formula C17H18F6N6O and a molecular weight of 436.36 g/mol. Its IUPAC name is 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide.

Molecular Properties

Compound Name2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide
PubChem CID2730782
Molecular FormulaC17H18F6N6O
Molecular Weight436.36 g/mol
Exact Mass436.14
IUPAC Name2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide
SMILESCC(C(=O)NN=CC(C)(C)C)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H18F6N6O/c1-9(14(30)26-24-8-15(2,3)4)29-27-13(25-28-29)10-5-11(16(18,19)20)7-12(6-10)17(21,22)23/h5-9H,1-4H3,(H,26,30)
InChIKeyHHJBHTVJXZXXGA-UHFFFAOYSA-N
XLogP4.09
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide?
The IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide (CID 2730782) is 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide.
What is the SMILES notation for 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide?
The canonical SMILES for 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide is CC(C(=O)NN=CC(C)(C)C)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide?
The InChIKey is HHJBHTVJXZXXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N6O/c1-9(14(30)26-24-8-15(2,3)4)29-27-13(25-28-29)10-5-11(16(18,19)20)7-12(6-10)17(21,22)23/h5-9H,1-4H3,(H,26,30).
What are the key properties of 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide?
2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide has a molecular weight of 436.36 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N-(2,2-dimethylpropylideneamino)propanamide is sourced from PubChem (CID 2730782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).