2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide

C24H17F4N5O3 — CID 112831150

IUPAC2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CCn1nnc2ccccc2c1=O)Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F
InChIInChI=1S/C24H17F4N5O3/c25-18-7-3-1-5-15(18)22(35)29-14-9-10-20(17(13-14)24(26,27)28)30-21(34)11-12-33-23(36)16-6-2-4-8-19(16)31-32-33/h1-10,13H,11-12H2,(H,29,35)(H,30,34)
InChIKeyOAIFBVOVTLIEKW-UHFFFAOYSA-N
MW499.42 g/mol
LogP4.23
Rot. Bonds6

About 2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide

2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 112831150) has the molecular formula C24H17F4N5O3 and a molecular weight of 499.42 g/mol. Its IUPAC name is 2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID112831150
Molecular FormulaC24H17F4N5O3
Molecular Weight499.42 g/mol
Exact Mass499.13
IUPAC Name2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CCn1nnc2ccccc2c1=O)Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F
InChIInChI=1S/C24H17F4N5O3/c25-18-7-3-1-5-15(18)22(35)29-14-9-10-20(17(13-14)24(26,27)28)30-21(34)11-12-33-23(36)16-6-2-4-8-19(16)31-32-33/h1-10,13H,11-12H2,(H,29,35)(H,30,34)
InChIKeyOAIFBVOVTLIEKW-UHFFFAOYSA-N
XLogP4.23
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide (CID 112831150) is 2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide is O=C(CCn1nnc2ccccc2c1=O)Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F.
What is the InChIKey of 2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OAIFBVOVTLIEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O3/c25-18-7-3-1-5-15(18)22(35)29-14-9-10-20(17(13-14)24(26,27)28)30-21(34)11-12-33-23(36)16-6-2-4-8-19(16)31-32-33/h1-10,13H,11-12H2,(H,29,35)(H,30,34).
What are the key properties of 2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide?
2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 499.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 112831150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).