N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C28H33F3N4O3 — CID 164709641

About N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 164709641) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 164709641
• Molecular Formula: C28H33F3N4O3
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.25
• IUPAC Name: N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(C#CC(C)(C)O)nc(N2CCOCC2)c1
• InChI: InChI=1S/C28H33F3N4O3/c1-19-4-5-22(33-26(36)35-9-7-20(18-35)17-28(29,30)31)16-24(19)21-14-23(6-8-27(2,3)37)32-25(15-21)34-10-12-38-13-11-34/h4-5,14-16,20,37H,7,9-13,17-18H2,1-3H3,(H,33,36)
• InChIKey: ZDQIZPRCRNVUIX-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 164709641) is N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(C#CC(C)(C)O)nc(N2CCOCC2)c1.

What is the InChIKey of N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is ZDQIZPRCRNVUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-19-4-5-22(33-26(36)35-9-7-20(18-35)17-28(29,30)31)16-24(19)21-14-23(6-8-27(2,3)37)32-25(15-21)34-10-12-38-13-11-34/h4-5,14-16,20,37H,7,9-13,17-18H2,1-3H3,(H,33,36).

What are the key properties of N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 530.59 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 164709641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).