N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C32H26FN5O2S — CID 6290266

About N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 6290266) has the molecular formula C32H26FN5O2S and a molecular weight of 563.66 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• PubChem CID: 6290266
• Molecular Formula: C32H26FN5O2S
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.18
• IUPAC Name: N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• SMILES: Cn1c(SCc2ccc(C(=O)Nc3ccccc3F)cc2)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1
• InChI: InChI=1S/C32H26FN5O2S/c1-38-30(24-16-18-26(19-17-24)34-29(39)20-13-22-7-3-2-4-8-22)36-37-32(38)41-21-23-11-14-25(15-12-23)31(40)35-28-10-6-5-9-27(28)33/h2-20H,21H2,1H3,(H,34,39)(H,35,40)/b20-13+
• InChIKey: UCDGCPGNFOZKRA-DEDYPNTBSA-N
• XLogP: 6.82
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 6290266) is N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is Cn1c(SCc2ccc(C(=O)Nc3ccccc3F)cc2)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1.

What is the InChIKey of N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The InChIKey is UCDGCPGNFOZKRA-DEDYPNTBSA-N. The full InChI is InChI=1S/C32H26FN5O2S/c1-38-30(24-16-18-26(19-17-24)34-29(39)20-13-22-7-3-2-4-8-22)36-37-32(38)41-21-23-11-14-25(15-12-23)31(40)35-28-10-6-5-9-27(28)33/h2-20H,21H2,1H3,(H,34,39)(H,35,40)/b20-13+.

What are the key properties of N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 563.66 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 6290266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).