N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C28H26F3N7O3S — CID 118212142

About N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118212142) has the molecular formula C28H26F3N7O3S and a molecular weight of 597.62 g/mol. Its IUPAC name is N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 118212142
• Molecular Formula: C28H26F3N7O3S
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.18
• IUPAC Name: N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4ccccn4)s3)CC2)cn1
• InChI: InChI=1S/C28H26F3N7O3S/c29-28(30,31)41-22-6-3-4-18(14-22)15-24(39)34-23-8-7-21(17-33-23)38-12-9-19(10-13-38)26-36-37-27(42-26)35-25(40)16-20-5-1-2-11-32-20/h1-8,11,14,17,19H,9-10,12-13,15-16H2,(H,33,34,39)(H,35,37,40)
• InChIKey: VTQHLDLAPYBBRS-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 118212142) is N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

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

The canonical SMILES for N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4ccccn4)s3)CC2)cn1.

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

The InChIKey is VTQHLDLAPYBBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O3S/c29-28(30,31)41-22-6-3-4-18(14-22)15-24(39)34-23-8-7-21(17-33-23)38-12-9-19(10-13-38)26-36-37-27(42-26)35-25(40)16-20-5-1-2-11-32-20/h1-8,11,14,17,19H,9-10,12-13,15-16H2,(H,33,34,39)(H,35,37,40).

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

N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 597.62 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118212142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).