but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide

C31H46FN5O7 — CID 68665130

About but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide

but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (PubChem CID 68665130) has the molecular formula C31H46FN5O7 and a molecular weight of 619.74 g/mol. Its IUPAC name is but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
• PubChem CID: 68665130
• Molecular Formula: C31H46FN5O7
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.34
• IUPAC Name: but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
• SMILES: COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(O)C(C)C)C2)nnn1-c1ccccc1F.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C27H42FN5O3.C4H4O4/c1-18(2)17-32(21-14-20(15-29-16-21)26(34)19(3)4)27(35)25-24(12-8-9-13-36-5)33(31-30-25)23-11-7-6-10-22(23)28;5-3(6)1-2-4(7)8/h6-7,10-11,18-21,26,29,34H,8-9,12-17H2,1-5H3;1-2H,(H,5,6)(H,7,8)/t20-,21+,26?;/m1./s1
• InChIKey: GANFTSILCURDMQ-JNWSPIIOSA-N
• XLogP: 3.18
• TPSA: 167.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?

The IUPAC name of but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (CID 68665130) is but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.

What is the SMILES notation for but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?

The canonical SMILES for but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide is COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(O)C(C)C)C2)nnn1-c1ccccc1F.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?

The InChIKey is GANFTSILCURDMQ-JNWSPIIOSA-N. The full InChI is InChI=1S/C27H42FN5O3.C4H4O4/c1-18(2)17-32(21-14-20(15-29-16-21)26(34)19(3)4)27(35)25-24(12-8-9-13-36-5)33(31-30-25)23-11-7-6-10-22(23)28;5-3(6)1-2-4(7)8/h6-7,10-11,18-21,26,29,34H,8-9,12-17H2,1-5H3;1-2H,(H,5,6)(H,7,8)/t20-,21+,26?;/m1./s1.

What are the key properties of but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?

but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide has a molecular weight of 619.74 g/mol, XLogP of 3.18, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 68665130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).