2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide

C24H17F3N4O3 — CID 162676670

IUPAC2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C24H17F3N4O3/c1-2-21(32)28-19-9-4-3-8-18(19)23(33)29-22-17-11-10-15(13-20(17)30-31-22)14-6-5-7-16(12-14)34-24(25,26)27/h2-13H,1H2,(H,28,32)(H2,29,30,31,33)
InChIKeyYDELFOBSVAYVML-UHFFFAOYSA-N
MW466.42 g/mol
LogP5.51
Rot. Bonds6

About 2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide

2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide (PubChem CID 162676670) has the molecular formula C24H17F3N4O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is 2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound Name2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide
PubChem CID162676670
Molecular FormulaC24H17F3N4O3
Molecular Weight466.42 g/mol
Exact Mass466.13
IUPAC Name2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C24H17F3N4O3/c1-2-21(32)28-19-9-4-3-8-18(19)23(33)29-22-17-11-10-15(13-20(17)30-31-22)14-6-5-7-16(12-14)34-24(25,26)27/h2-13H,1H2,(H,28,32)(H2,29,30,31,33)
InChIKeyYDELFOBSVAYVML-UHFFFAOYSA-N
XLogP5.51
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide?
The IUPAC name of 2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide (CID 162676670) is 2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide.
What is the SMILES notation for 2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide?
The canonical SMILES for 2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide is C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cccc(OC(F)(F)F)c3)ccc12.
What is the InChIKey of 2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide?
The InChIKey is YDELFOBSVAYVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3/c1-2-21(32)28-19-9-4-3-8-18(19)23(33)29-22-17-11-10-15(13-20(17)30-31-22)14-6-5-7-16(12-14)34-24(25,26)27/h2-13H,1H2,(H,28,32)(H2,29,30,31,33).
What are the key properties of 2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide?
2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide has a molecular weight of 466.42 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoylamino)-N-[6-[3-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 162676670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).