(E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid

C28H37FN6O7 — CID 67321364

About (E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid

(E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid (PubChem CID 67321364) has the molecular formula C28H37FN6O7 and a molecular weight of 588.64 g/mol. Its IUPAC name is (E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid.

Molecular Properties

• Compound Name: (E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid
• PubChem CID: 67321364
• Molecular Formula: C28H37FN6O7
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.27
• IUPAC Name: (E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid
• SMILES: CC1=C(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)NN(/C(=C/C(=O)O)C(=O)O)N1c1ccccc1F
• InChI: InChI=1S/C28H37FN6O7/c1-17(2)16-33(20-12-19(14-30-15-20)26(38)32-8-10-42-11-9-32)27(39)25-18(3)34(22-7-5-4-6-21(22)29)35(31-25)23(28(40)41)13-24(36)37/h4-7,13,17,19-20,30-31H,8-12,14-16H2,1-3H3,(H,36,37)(H,40,41)/b23-13+/t19-,20+/m1/s1
• InChIKey: CZPGSYDGTKJYAL-FGIMNINOSA-N
• XLogP: 0.97
• TPSA: 154.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid?

The IUPAC name of (E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid (CID 67321364) is (E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid.

What is the SMILES notation for (E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid?

The canonical SMILES for (E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid is CC1=C(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)NN(/C(=C/C(=O)O)C(=O)O)N1c1ccccc1F.

What is the InChIKey of (E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid?

The InChIKey is CZPGSYDGTKJYAL-FGIMNINOSA-N. The full InChI is InChI=1S/C28H37FN6O7/c1-17(2)16-33(20-12-19(14-30-15-20)26(38)32-8-10-42-11-9-32)27(39)25-18(3)34(22-7-5-4-6-21(22)29)35(31-25)23(28(40)41)13-24(36)37/h4-7,13,17,19-20,30-31H,8-12,14-16H2,1-3H3,(H,36,37)(H,40,41)/b23-13+/t19-,20+/m1/s1.

What are the key properties of (E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid?

(E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid has a molecular weight of 588.64 g/mol, XLogP of 0.97, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid is sourced from PubChem (CID 67321364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).