N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C19H15ClF4N2O — CID 168862490

IUPACN-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1C2CCC1c1ccc(F)cc1C2
InChIInChI=1S/C19H15ClF4N2O/c20-16-9-12(2-5-15(16)19(22,23)24)25-18(27)26-13-3-6-17(26)14-4-1-11(21)7-10(14)8-13/h1-2,4-5,7,9,13,17H,3,6,8H2,(H,25,27)
InChIKeyNLLXLLJVNUIXLX-UHFFFAOYSA-N
MW398.79 g/mol
LogP5.79
Rot. Bonds1

About N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 168862490) has the molecular formula C19H15ClF4N2O and a molecular weight of 398.79 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
PubChem CID168862490
Molecular FormulaC19H15ClF4N2O
Molecular Weight398.79 g/mol
Exact Mass398.08
IUPAC NameN-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1C2CCC1c1ccc(F)cc1C2
InChIInChI=1S/C19H15ClF4N2O/c20-16-9-12(2-5-15(16)19(22,23)24)25-18(27)26-13-3-6-17(26)14-4-1-11(21)7-10(14)8-13/h1-2,4-5,7,9,13,17H,3,6,8H2,(H,25,27)
InChIKeyNLLXLLJVNUIXLX-UHFFFAOYSA-N
XLogP5.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.79
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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-(3,4-dichlorophenyl)-5-hydroxy-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862698
(1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 175889160
(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
N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 166356451
(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
5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862534
N-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862450
(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate
CID 175889168
N-(3,4-dichlorophenyl)-6-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862600
(1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862552
(1R,9S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide
CID 168862796

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of 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) is N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1C2CCC1c1ccc(F)cc1C2.
What is the InChIKey of N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is NLLXLLJVNUIXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N2O/c20-16-9-12(2-5-15(16)19(22,23)24)25-18(27)26-13-3-6-17(26)14-4-1-11(21)7-10(14)8-13/h1-2,4-5,7,9,13,17H,3,6,8H2,(H,25,27).
What are the key properties of N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 398.79 g/mol, XLogP of 5.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 168862490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).