N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide

C21H20F3N5O3 — CID 91170995

IUPACN,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide
SMILESCNC(=O)c1cnc2c(c1C)NC(=O)C1CN(C(=O)c3ccccc3C(F)(F)F)CCN21
InChIInChI=1S/C21H20F3N5O3/c1-11-13(18(30)25-2)9-26-17-16(11)27-19(31)15-10-28(7-8-29(15)17)20(32)12-5-3-4-6-14(12)21(22,23)24/h3-6,9,15H,7-8,10H2,1-2H3,(H,25,30)(H,27,31)
InChIKeyYCOVFKLLKSDGJW-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.05
Rot. Bonds2

About N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide

N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide (PubChem CID 91170995) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide.

Molecular Properties

Compound NameN,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide
PubChem CID91170995
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC NameN,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide
SMILESCNC(=O)c1cnc2c(c1C)NC(=O)C1CN(C(=O)c3ccccc3C(F)(F)F)CCN21
InChIInChI=1S/C21H20F3N5O3/c1-11-13(18(30)25-2)9-26-17-16(11)27-19(31)15-10-28(7-8-29(15)17)20(32)12-5-3-4-6-14(12)21(22,23)24/h3-6,9,15H,7-8,10H2,1-2H3,(H,25,30)(H,27,31)
InChIKeyYCOVFKLLKSDGJW-UHFFFAOYSA-N
XLogP2.05
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide?
The IUPAC name of N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide (CID 91170995) is N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide.
What is the SMILES notation for N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide?
The canonical SMILES for N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide is CNC(=O)c1cnc2c(c1C)NC(=O)C1CN(C(=O)c3ccccc3C(F)(F)F)CCN21.
What is the InChIKey of N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide?
The InChIKey is YCOVFKLLKSDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-11-13(18(30)25-2)9-26-17-16(11)27-19(31)15-10-28(7-8-29(15)17)20(32)12-5-3-4-6-14(12)21(22,23)24/h3-6,9,15H,7-8,10H2,1-2H3,(H,25,30)(H,27,31).
What are the key properties of N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide?
N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide is sourced from PubChem (CID 91170995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).