(E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide

C33H35FN4O7 — CID 22357074

About (E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide

(E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide (PubChem CID 22357074) has the molecular formula C33H35FN4O7 and a molecular weight of 618.66 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide
• PubChem CID: 22357074
• Molecular Formula: C33H35FN4O7
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.25
• IUPAC Name: (E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide
• SMILES: O=C(O)/C=C/C(=O)O.[H]/N=C(\N)c1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H31FN4O3.C4H4O4/c1-37-26-12-10-25(11-13-26)34(29(36)23-4-2-22(3-5-23)28(31)32)19-18-33-16-14-21(15-17-33)27(35)20-6-8-24(30)9-7-20;5-3(6)1-2-4(7)8/h2-13,21H,14-19H2,1H3,(H3,31,32);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: AUQRDZPSSWUXPD-WLHGVMLRSA-N
• XLogP: 4.07
• TPSA: 174.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide?

The IUPAC name of (E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide (CID 22357074) is (E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide.

What is the SMILES notation for (E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide?

The canonical SMILES for (E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide is O=C(O)/C=C/C(=O)O.[H]/N=C(\N)c1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide?

The InChIKey is AUQRDZPSSWUXPD-WLHGVMLRSA-N. The full InChI is InChI=1S/C29H31FN4O3.C4H4O4/c1-37-26-12-10-25(11-13-26)34(29(36)23-4-2-22(3-5-23)28(31)32)19-18-33-16-14-21(15-17-33)27(35)20-6-8-24(30)9-7-20;5-3(6)1-2-4(7)8/h2-13,21H,14-19H2,1H3,(H3,31,32);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide?

(E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 618.66 g/mol, XLogP of 4.07, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 22357074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).