N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

C17H14ClF3N4O — CID 166356451

IUPACN-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C17H14ClF3N4O/c18-13-5-9(1-3-12(13)17(19,20)21)24-16(26)25-10-2-4-15(25)11-7-22-8-23-14(11)6-10/h1,3,5,7-8,10,15H,2,4,6H2,(H,24,26)
InChIKeyFTJYZBDIOSDNET-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.44
Rot. Bonds1

About N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 166356451) has the molecular formula C17H14ClF3N4O and a molecular weight of 382.77 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
PubChem CID166356451
Molecular FormulaC17H14ClF3N4O
Molecular Weight382.77 g/mol
Exact Mass382.08
IUPAC NameN-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C17H14ClF3N4O/c18-13-5-9(1-3-12(13)17(19,20)21)24-16(26)25-10-2-4-15(25)11-7-22-8-23-14(11)6-10/h1,3,5,7-8,10,15H,2,4,6H2,(H,24,26)
InChIKeyFTJYZBDIOSDNET-UHFFFAOYSA-N
XLogP4.44
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,9S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862401
(1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 164548683
(1R,9S)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 164548645
N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862696
(1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide
CID 168862578
N-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862450
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862503
N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862490
N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862681
(1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862515
N-(3,4-dichlorophenyl)-6-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862600
(5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 100717152

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 166356451) is N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The canonical SMILES for N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1C2CCC1c1cncnc1C2.
What is the InChIKey of N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The InChIKey is FTJYZBDIOSDNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O/c18-13-5-9(1-3-12(13)17(19,20)21)24-16(26)25-10-2-4-15(25)11-7-22-8-23-14(11)6-10/h1,3,5,7-8,10,15H,2,4,6H2,(H,24,26).
What are the key properties of N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 382.77 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 166356451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).