N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C24H13ClF5N3O2 — CID 171578063

IUPACN-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2ccn3c2c1C(c1cc(F)ccc1Cl)NC3=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H13ClF5N3O2/c25-17-3-2-14(26)10-16(17)20-19-18(4-1-11-5-6-33(21(11)19)23(35)32-20)31-22(34)12-7-13(24(28,29)30)9-15(27)8-12/h1-10,20H,(H,31,34)(H,32,35)
InChIKeyLIRBCDWBTHRYGT-UHFFFAOYSA-N
MW505.83 g/mol
LogP6.50
Rot. Bonds3

About N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171578063) has the molecular formula C24H13ClF5N3O2 and a molecular weight of 505.83 g/mol. Its IUPAC name is N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID171578063
Molecular FormulaC24H13ClF5N3O2
Molecular Weight505.83 g/mol
Exact Mass505.06
IUPAC NameN-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2ccn3c2c1C(c1cc(F)ccc1Cl)NC3=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H13ClF5N3O2/c25-17-3-2-14(26)10-16(17)20-19-18(4-1-11-5-6-33(21(11)19)23(35)32-20)31-22(34)12-7-13(24(28,29)30)9-15(27)8-12/h1-10,20H,(H,31,34)(H,32,35)
InChIKeyLIRBCDWBTHRYGT-UHFFFAOYSA-N
XLogP6.50
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.83
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619662
N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 169177685
N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750022
N-[(5S)-5-(2-chloro-5-fluorophenyl)-2-(2-hydroxypropan-2-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619544
N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750035
N-[6-acetamido-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822636
N-[6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750860
N-[(6S)-6-(2-chloro-5-fluorophenyl)-1,3-diethyl-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177200941
N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750966
N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620070
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822093
methyl 1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindole-5-carboxylate
CID 163980333

Frequently Asked Questions

What is the IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171578063) is N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1ccc2ccn3c2c1C(c1cc(F)ccc1Cl)NC3=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is LIRBCDWBTHRYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF5N3O2/c25-17-3-2-14(26)10-16(17)20-19-18(4-1-11-5-6-33(21(11)19)23(35)32-20)31-22(34)12-7-13(24(28,29)30)9-15(27)8-12/h1-10,20H,(H,31,34)(H,32,35).
What are the key properties of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 505.83 g/mol, XLogP of 6.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171578063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).