5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C18H18F2N4O — CID 145083631

IUPAC5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(F)(F)c1cccc(-c2ccc3c(n2)N(C(N)=O)C2CCN3C2)c1
InChIInChI=1S/C18H18F2N4O/c1-18(19,20)12-4-2-3-11(9-12)14-5-6-15-16(22-14)24(17(21)25)13-7-8-23(15)10-13/h2-6,9,13H,7-8,10H2,1H3,(H2,21,25)
InChIKeyAWNIZTQGUGBUCV-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.34
Rot. Bonds2

About 5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 145083631) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID145083631
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(F)(F)c1cccc(-c2ccc3c(n2)N(C(N)=O)C2CCN3C2)c1
InChIInChI=1S/C18H18F2N4O/c1-18(19,20)12-4-2-3-11(9-12)14-5-6-15-16(22-14)24(17(21)25)13-7-8-23(15)10-13/h2-6,9,13H,7-8,10H2,1H3,(H2,21,25)
InChIKeyAWNIZTQGUGBUCV-UHFFFAOYSA-N
XLogP3.34
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 142729867
(9R)-5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118124585
(9S)-N-phenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968965
(9S)-N-(2-tert-butylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969016
imidazol-1-yl-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone
CID 121350557
5-[3-(1,1-difluoroethyl)phenyl]-8-ethenyl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
CID 137401403
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968995
(9S)-N-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969005
(9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969399
(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 86292811
(9S)-N-[4-(1,2,4-triazol-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969378
(9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 163864957

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of 5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 145083631) is 5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for 5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for 5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(F)(F)c1cccc(-c2ccc3c(n2)N(C(N)=O)C2CCN3C2)c1.
What is the InChIKey of 5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is AWNIZTQGUGBUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O/c1-18(19,20)12-4-2-3-11(9-12)14-5-6-15-16(22-14)24(17(21)25)13-7-8-23(15)10-13/h2-6,9,13H,7-8,10H2,1H3,(H2,21,25).
What are the key properties of 5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 145083631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).