N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide

C20H20F3N5O — CID 166710354

IUPACN-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide
SMILESCCNC(=O)C1=CC2C(C=Cc3nnc(C)n32)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O/c1-3-24-19(29)17-10-16-15(7-8-18-26-25-12(2)28(16)18)27(17)11-13-5-4-6-14(9-13)20(21,22)23/h4-10,15-16H,3,11H2,1-2H3,(H,24,29)
InChIKeyAVDDONBIJFUGNK-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.08
Rot. Bonds4

About N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide

N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide (PubChem CID 166710354) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide
PubChem CID166710354
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC NameN-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide
SMILESCCNC(=O)C1=CC2C(C=Cc3nnc(C)n32)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O/c1-3-24-19(29)17-10-16-15(7-8-18-26-25-12(2)28(16)18)27(17)11-13-5-4-6-14(9-13)20(21,22)23/h4-10,15-16H,3,11H2,1-2H3,(H,24,29)
InChIKeyAVDDONBIJFUGNK-UHFFFAOYSA-N
XLogP3.08
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide with MolForge

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Related Compounds

N,12-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
CID 118159586
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1,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
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CID 100819634
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1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide?
The IUPAC name of N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide (CID 166710354) is N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide.
What is the SMILES notation for N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide?
The canonical SMILES for N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide is CCNC(=O)C1=CC2C(C=Cc3nnc(C)n32)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide?
The InChIKey is AVDDONBIJFUGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-3-24-19(29)17-10-16-15(7-8-18-26-25-12(2)28(16)18)27(17)11-13-5-4-6-14(9-13)20(21,22)23/h4-10,15-16H,3,11H2,1-2H3,(H,24,29).
What are the key properties of N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide?
N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-12-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide is sourced from PubChem (CID 166710354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).