2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride

C19H19ClF3N5O3 — CID 146060399

IUPAC2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride
SMILESCCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c13)CNCC2.Cl
InChIInChI=1S/C19H18F3N5O3.ClH/c1-2-26-15-7-8-23-9-13(15)18(29)27-17(26)14(10-24-27)16(28)25-11-3-5-12(6-4-11)30-19(20,21)22;/h3-6,10,23H,2,7-9H2,1H3,(H,25,28);1H
InChIKeyJTFFKKSJPCWHBV-UHFFFAOYSA-N
MW457.84 g/mol
LogP2.73
Rot. Bonds4

About 2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride

2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride (PubChem CID 146060399) has the molecular formula C19H19ClF3N5O3 and a molecular weight of 457.84 g/mol. Its IUPAC name is 2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride
PubChem CID146060399
Molecular FormulaC19H19ClF3N5O3
Molecular Weight457.84 g/mol
Exact Mass457.11
IUPAC Name2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride
SMILESCCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c13)CNCC2.Cl
InChIInChI=1S/C19H18F3N5O3.ClH/c1-2-26-15-7-8-23-9-13(15)18(29)27-17(26)14(10-24-27)16(28)25-11-3-5-12(6-4-11)30-19(20,21)22;/h3-6,10,23H,2,7-9H2,1H3,(H,25,28);1H
InChIKeyJTFFKKSJPCWHBV-UHFFFAOYSA-N
XLogP2.73
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.84
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride with MolForge

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Related Compounds

11-benzyl-2-ethyl-N-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053558
N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 82585449
11-benzyl-2-ethyl-N-(3-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053565
N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
CID 160971562
3-methoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 16809642
5-methyl-1-pyridin-2-yl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 15944140
5-naphthalen-1-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460174
N-[6-(3-ethyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
CID 53187426
1-N,2-N,3-N-tris[4-(trifluoromethoxy)phenyl]benzene-1,2,3-tricarboxamide
CID 142144730
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 2711308
6-(2-methoxyethoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 174744009

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride?
The IUPAC name of 2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride (CID 146060399) is 2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride?
The canonical SMILES for 2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride is CCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c13)CNCC2.Cl.
What is the InChIKey of 2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride?
The InChIKey is JTFFKKSJPCWHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3.ClH/c1-2-26-15-7-8-23-9-13(15)18(29)27-17(26)14(10-24-27)16(28)25-11-3-5-12(6-4-11)30-19(20,21)22;/h3-6,10,23H,2,7-9H2,1H3,(H,25,28);1H.
What are the key properties of 2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride?
2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride has a molecular weight of 457.84 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride is sourced from PubChem (CID 146060399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).