2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C33H35F3N6O3S — CID 118211196

About 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 118211196) has the molecular formula C33H35F3N6O3S and a molecular weight of 652.74 g/mol. Its IUPAC name is 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 118211196
• Molecular Formula: C33H35F3N6O3S
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.24
• IUPAC Name: 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(C4CCNCC4)c3)s2)cn1
• InChI: InChI=1S/C33H35F3N6O3S/c34-33(35,36)45-27-9-4-7-24(18-27)20-29(43)39-28-12-11-22(21-38-28)5-1-2-10-31-41-42-32(46-31)40-30(44)19-23-6-3-8-26(17-23)25-13-15-37-16-14-25/h3-4,6-9,11-12,17-18,21,25,37H,1-2,5,10,13-16,19-20H2,(H,38,39,43)(H,40,42,44)
• InChIKey: CHGUIGVDLAZCCZ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 118211196) is 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(C4CCNCC4)c3)s2)cn1.

What is the InChIKey of 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is CHGUIGVDLAZCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O3S/c34-33(35,36)45-27-9-4-7-24(18-27)20-29(43)39-28-12-11-22(21-38-28)5-1-2-10-31-41-42-32(46-31)40-30(44)19-23-6-3-8-26(17-23)25-13-15-37-16-14-25/h3-4,6-9,11-12,17-18,21,25,37H,1-2,5,10,13-16,19-20H2,(H,38,39,43)(H,40,42,44).

What are the key properties of 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 652.74 g/mol, XLogP of 6.23, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 118211196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).