N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C24H23F5N8O3S — CID 148642563

About N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 148642563) has the molecular formula C24H23F5N8O3S and a molecular weight of 598.56 g/mol. Its IUPAC name is N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 148642563
• Molecular Formula: C24H23F5N8O3S
• Molecular Weight: 598.56 g/mol
• Exact Mass: 598.15
• IUPAC Name: N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCC(F)Cn2cc(C(O)NCc3ncccc3F)nn2)s1
• InChI: InChI=1S/C24H23F5N8O3S/c25-15(12-37-13-19(33-36-37)22(39)31-11-18-17(26)5-2-8-30-18)6-7-21-34-35-23(41-21)32-20(38)10-14-3-1-4-16(9-14)40-24(27,28)29/h1-5,8-9,13,15,22,31,39H,6-7,10-12H2,(H,32,35,38)
• InChIKey: NKHXXIOFXDROOU-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 139.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 148642563) is N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCC(F)Cn2cc(C(O)NCc3ncccc3F)nn2)s1.

What is the InChIKey of N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is NKHXXIOFXDROOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N8O3S/c25-15(12-37-13-19(33-36-37)22(39)31-11-18-17(26)5-2-8-30-18)6-7-21-34-35-23(41-21)32-20(38)10-14-3-1-4-16(9-14)40-24(27,28)29/h1-5,8-9,13,15,22,31,39H,6-7,10-12H2,(H,32,35,38).

What are the key properties of N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 598.56 g/mol, XLogP of 3.50, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-fluoro-4-[4-[[(3-fluoro-2-pyridinyl)methylamino]-hydroxymethyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 148642563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).