12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide

C20H19F4N5O2 — CID 90874819

IUPAC12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
SMILESCNC(=O)c1cnc2c(c1)NC(=O)C1CN(Cc3cc(F)ccc3C(F)(F)F)CCN21
InChIInChI=1S/C20H19F4N5O2/c1-25-18(30)11-7-15-17(26-8-11)29-5-4-28(10-16(29)19(31)27-15)9-12-6-13(21)2-3-14(12)20(22,23)24/h2-3,6-8,16H,4-5,9-10H2,1H3,(H,25,30)(H,27,31)
InChIKeyZADLIAZUCQDUTR-UHFFFAOYSA-N
MW437.40 g/mol
LogP2.24
Rot. Bonds3

About 12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide

12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (PubChem CID 90874819) has the molecular formula C20H19F4N5O2 and a molecular weight of 437.40 g/mol. Its IUPAC name is 12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

Compound Name12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
PubChem CID90874819
Molecular FormulaC20H19F4N5O2
Molecular Weight437.40 g/mol
Exact Mass437.15
IUPAC Name12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
SMILESCNC(=O)c1cnc2c(c1)NC(=O)C1CN(Cc3cc(F)ccc3C(F)(F)F)CCN21
InChIInChI=1S/C20H19F4N5O2/c1-25-18(30)11-7-15-17(26-8-11)29-5-4-28(10-16(29)19(31)27-15)9-12-6-13(21)2-3-14(12)20(22,23)24/h2-3,6-8,16H,4-5,9-10H2,1H3,(H,25,30)(H,27,31)
InChIKeyZADLIAZUCQDUTR-UHFFFAOYSA-N
XLogP2.24
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
The IUPAC name of 12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (CID 90874819) is 12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide.
What is the SMILES notation for 12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
The canonical SMILES for 12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide is CNC(=O)c1cnc2c(c1)NC(=O)C1CN(Cc3cc(F)ccc3C(F)(F)F)CCN21.
What is the InChIKey of 12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
The InChIKey is ZADLIAZUCQDUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O2/c1-25-18(30)11-7-15-17(26-8-11)29-5-4-28(10-16(29)19(31)27-15)9-12-6-13(21)2-3-14(12)20(22,23)24/h2-3,6-8,16H,4-5,9-10H2,1H3,(H,25,30)(H,27,31).
What are the key properties of 12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 437.40 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 90874819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).