N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C40H37FN4O4S — CID 99679460

About N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679460) has the molecular formula C40H37FN4O4S and a molecular weight of 688.83 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99679460
• Molecular Formula: C40H37FN4O4S
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.25
• IUPAC Name: N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(S[C@H](C)C(=O)N4CCN(c5ccccc5F)CC4)cc3)o2)cc1
• InChI: InChI=1S/C40H37FN4O4S/c1-27-12-14-29(15-13-27)37-21-18-32(49-37)26-35(43-38(46)30-8-4-3-5-9-30)39(47)42-31-16-19-33(20-17-31)50-28(2)40(48)45-24-22-44(23-25-45)36-11-7-6-10-34(36)41/h3-21,26,28H,22-25H2,1-2H3,(H,42,47)(H,43,46)/b35-26-/t28-/m1/s1
• InChIKey: QIWAXDXXUIIEEQ-LUFDGRTDSA-N
• XLogP: 7.63
• TPSA: 94.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	7.63
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-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 99679460) is N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(S[C@H](C)C(=O)N4CCN(c5ccccc5F)CC4)cc3)o2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is QIWAXDXXUIIEEQ-LUFDGRTDSA-N. The full InChI is InChI=1S/C40H37FN4O4S/c1-27-12-14-29(15-13-27)37-21-18-32(49-37)26-35(43-38(46)30-8-4-3-5-9-30)39(47)42-31-16-19-33(20-17-31)50-28(2)40(48)45-24-22-44(23-25-45)36-11-7-6-10-34(36)41/h3-21,26,28H,22-25H2,1-2H3,(H,42,47)(H,43,46)/b35-26-/t28-/m1/s1.

What are the key properties of N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 688.83 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).