N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide

C24H23F3N4O3S — CID 178075527

About N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide

N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide (PubChem CID 178075527) has the molecular formula C24H23F3N4O3S and a molecular weight of 504.53 g/mol. Its IUPAC name is N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide.

Molecular Properties

• Compound Name: N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide
• PubChem CID: 178075527
• Molecular Formula: C24H23F3N4O3S
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.14
• IUPAC Name: N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide
• SMILES: O=C(C#Cc1ccsc1)Nc1cc(-c2ncc(C(F)(F)F)[nH]2)ccc1OCCCN1CCOCC1
• InChI: InChI=1S/C24H23F3N4O3S/c25-24(26,27)21-15-28-23(30-21)18-3-4-20(34-10-1-7-31-8-11-33-12-9-31)19(14-18)29-22(32)5-2-17-6-13-35-16-17/h3-4,6,13-16H,1,7-12H2,(H,28,30)(H,29,32)
• InChIKey: QBVNXVVQKBOMHL-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide?

The IUPAC name of N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide (CID 178075527) is N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide.

What is the SMILES notation for N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide?

The canonical SMILES for N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide is O=C(C#Cc1ccsc1)Nc1cc(-c2ncc(C(F)(F)F)[nH]2)ccc1OCCCN1CCOCC1.

What is the InChIKey of N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide?

The InChIKey is QBVNXVVQKBOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c25-24(26,27)21-15-28-23(30-21)18-3-4-20(34-10-1-7-31-8-11-33-12-9-31)19(14-18)29-22(32)5-2-17-6-13-35-16-17/h3-4,6,13-16H,1,7-12H2,(H,28,30)(H,29,32).

What are the key properties of N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide?

N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide has a molecular weight of 504.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide is sourced from PubChem (CID 178075527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).