N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

C21H14F6N2O2 — CID 133197655

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCC1Cc2cccc3c(=O)c(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cn1c23
InChIInChI=1S/C21H14F6N2O2/c1-10-5-11-3-2-4-15-17(11)29(10)9-16(18(15)30)19(31)28-14-7-12(20(22,23)24)6-13(8-14)21(25,26)27/h2-4,6-10H,5H2,1H3,(H,28,31)
InChIKeyVYAUCMHGRXSYCE-UHFFFAOYSA-N
MW440.34 g/mol
LogP5.41
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (PubChem CID 133197655) has the molecular formula C21H14F6N2O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
PubChem CID133197655
Molecular FormulaC21H14F6N2O2
Molecular Weight440.34 g/mol
Exact Mass440.10
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCC1Cc2cccc3c(=O)c(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cn1c23
InChIInChI=1S/C21H14F6N2O2/c1-10-5-11-3-2-4-15-17(11)29(10)9-16(18(15)30)19(31)28-14-7-12(20(22,23)24)6-13(8-14)21(25,26)27/h2-4,6-10H,5H2,1H3,(H,28,31)
InChIKeyVYAUCMHGRXSYCE-UHFFFAOYSA-N
XLogP5.41
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide with MolForge

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Related Compounds

(2R)-N,2-dimethyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 93046289
(2S)-N-(2,5-dimethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878775
butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate
CID 92878828
(2S)-N-butyl-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878679
2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 133158987
(2S)-2-methyl-N-(naphthalen-1-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100769694
N,2-dimethyl-9-oxo-N-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 133158982
(2S)-2-methyl-9-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878708
4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132534
9-hydroxy-2-methyl-11-oxo-N-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 56851533
(2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801670
(2R)-6-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801695

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (CID 133197655) is N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is CC1Cc2cccc3c(=O)c(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cn1c23.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The InChIKey is VYAUCMHGRXSYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N2O2/c1-10-5-11-3-2-4-15-17(11)29(10)9-16(18(15)30)19(31)28-14-7-12(20(22,23)24)6-13(8-14)21(25,26)27/h2-4,6-10H,5H2,1H3,(H,28,31).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide has a molecular weight of 440.34 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is sourced from PubChem (CID 133197655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).