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

C34H41FN6O8 — CID 67320847

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

(E)-2-[3-(2-fluorophenyl)-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-4-(phenoxymethyl)-1H-triazol-2-yl]but-2-enedioic acid (PubChem CID 67320847) has the molecular formula C34H41FN6O8 and a molecular weight of 680.73 g/mol. Its IUPAC name is (E)-2-[3-(2-fluorophenyl)-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-4-(phenoxymethyl)-1H-triazol-2-yl]but-2-enedioic acid.

Molecular Properties

• Compound Name: (E)-2-[3-(2-fluorophenyl)-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-4-(phenoxymethyl)-1H-triazol-2-yl]but-2-enedioic acid
• PubChem CID: 67320847
• Molecular Formula: C34H41FN6O8
• Molecular Weight: 680.73 g/mol
• Exact Mass: 680.30
• IUPAC Name: (E)-2-[3-(2-fluorophenyl)-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-4-(phenoxymethyl)-1H-triazol-2-yl]but-2-enedioic acid
• SMILES: CC(C)CN(C(=O)C1=C(COc2ccccc2)N(c2ccccc2F)N(/C(=C/C(=O)O)C(=O)O)N1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
• InChI: InChI=1S/C34H41FN6O8/c1-22(2)20-39(24-16-23(18-36-19-24)32(44)38-12-14-48-15-13-38)33(45)31-29(21-49-25-8-4-3-5-9-25)40(27-11-7-6-10-26(27)35)41(37-31)28(34(46)47)17-30(42)43/h3-11,17,22-24,36-37H,12-16,18-21H2,1-2H3,(H,42,43)(H,46,47)/b28-17+/t23-,24+/m1/s1
• InChIKey: WLKUUSJOVXRCAP-BTUDAGGKSA-N
• XLogP: 2.03
• TPSA: 164.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.73
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (E)-2-[3-(2-fluorophenyl)-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-4-(phenoxymethyl)-1H-triazol-2-yl]but-2-enedioic acid (CID 67320847) is (E)-2-[3-(2-fluorophenyl)-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-4-(phenoxymethyl)-1H-triazol-2-yl]but-2-enedioic acid.

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

The canonical SMILES for (E)-2-[3-(2-fluorophenyl)-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-4-(phenoxymethyl)-1H-triazol-2-yl]but-2-enedioic acid is CC(C)CN(C(=O)C1=C(COc2ccccc2)N(c2ccccc2F)N(/C(=C/C(=O)O)C(=O)O)N1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.

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

The InChIKey is WLKUUSJOVXRCAP-BTUDAGGKSA-N. The full InChI is InChI=1S/C34H41FN6O8/c1-22(2)20-39(24-16-23(18-36-19-24)32(44)38-12-14-48-15-13-38)33(45)31-29(21-49-25-8-4-3-5-9-25)40(27-11-7-6-10-26(27)35)41(37-31)28(34(46)47)17-30(42)43/h3-11,17,22-24,36-37H,12-16,18-21H2,1-2H3,(H,42,43)(H,46,47)/b28-17+/t23-,24+/m1/s1.

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

(E)-2-[3-(2-fluorophenyl)-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-4-(phenoxymethyl)-1H-triazol-2-yl]but-2-enedioic acid has a molecular weight of 680.73 g/mol, XLogP of 2.03, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[3-(2-fluorophenyl)-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-4-(phenoxymethyl)-1H-triazol-2-yl]but-2-enedioic acid is sourced from PubChem (CID 67320847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).