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

C28H26F3N7O3S — CID 118212061

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

N-[5-[(3R)-3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118212061) has the molecular formula C28H26F3N7O3S and a molecular weight of 597.62 g/mol. Its IUPAC name is N-[5-[(3R)-3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(3R)-3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 118212061
• Molecular Formula: C28H26F3N7O3S
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.18
• IUPAC Name: N-[5-[(3R)-3-[5-[(2-pyridin-3-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[C@@H](c3nnc(NC(=O)Cc4cccnc4)s3)C2)cn1
• InChI: InChI=1S/C28H26F3N7O3S/c29-28(30,31)41-22-7-1-4-18(12-22)13-24(39)34-23-9-8-21(16-33-23)38-11-3-6-20(17-38)26-36-37-27(42-26)35-25(40)14-19-5-2-10-32-15-19/h1-2,4-5,7-10,12,15-16,20H,3,6,11,13-14,17H2,(H,33,34,39)(H,35,37,40)/t20-/m1/s1
• InChIKey: AHMKNNQXVNBWRQ-HXUWFJFHSA-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-[(3R)-3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[5-[(3R)-3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 118212061) is N-[5-[(3R)-3-[5-[(2-pyridin-3-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-[(3R)-3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[5-[(3R)-3-[5-[(2-pyridin-3-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[C@@H](c3nnc(NC(=O)Cc4cccnc4)s3)C2)cn1.

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

The InChIKey is AHMKNNQXVNBWRQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H26F3N7O3S/c29-28(30,31)41-22-7-1-4-18(12-22)13-24(39)34-23-9-8-21(16-33-23)38-11-3-6-20(17-38)26-36-37-27(42-26)35-25(40)14-19-5-2-10-32-15-19/h1-2,4-5,7-10,12,15-16,20H,3,6,11,13-14,17H2,(H,33,34,39)(H,35,37,40)/t20-/m1/s1.

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

N-[5-[(3R)-3-[5-[(2-pyridin-3-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-[(3R)-3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118212061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).