Carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid

C₃₀H₄₁FN₆O₇ — CID 158760750

About Carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid

Carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid (PubChem CID 158760750) has the molecular formula C₃₀H₄₁FN₆O₇ and a molecular weight of 616.69 g/mol. Its IUPAC name is carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid.

Molecular Properties

• Compound Name: Carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid
• PubChem CID: 158760750
• Molecular Formula: C₃₀H₄₁FN₆O₇
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.30
• IUPAC Name: carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid
• SMILES: C=CC(=O)O.CC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1C(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.O=C=O
• InChI: InChI=1S/C26H37FN6O3.C3H4O2.CO2/c1-17(2)16-32(20-13-19(14-28-15-20)25(34)31-9-11-36-12-10-31)26(35)23-24(18(3)4)33(30-29-23)22-8-6-5-7-21(22)27;1-2-3(4)5;2-1-3/h5-8,17-20,28H,9-16H2,1-4H3;2H,1H2,(H,4,5);/t19-,20+;;/m1../s1
• InChIKey: IOQCLUGEJNQEGH-AAYDIPMQSA-N
• XLogP: 2.14
• TPSA: 164.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
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 Carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid?

The IUPAC name of Carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid (CID 158760750) is carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid.

What is the SMILES notation for Carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid?

The canonical SMILES for Carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid is C=CC(=O)O.CC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1C(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.O=C=O.

What is the InChIKey of Carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid?

The InChIKey is IOQCLUGEJNQEGH-AAYDIPMQSA-N. The full InChI is InChI=1S/C26H37FN6O3.C3H4O2.CO2/c1-17(2)16-32(20-13-19(14-28-15-20)25(34)31-9-11-36-12-10-31)26(35)23-24(18(3)4)33(30-29-23)22-8-6-5-7-21(22)27;1-2-3(4)5;2-1-3/h5-8,17-20,28H,9-16H2,1-4H3;2H,1H2,(H,4,5);/t19-,20+;;/m1../s1.

What are the key properties of Carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid?

Carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid has a molecular weight of 616.69 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide;prop-2-enoic acid is sourced from PubChem (CID 158760750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158760750 — identifiers, structure, computed properties (public domain)

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