2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid

C26H29F6N5O4 — CID 169136605

About 2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid

2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid (PubChem CID 169136605) has the molecular formula C26H29F6N5O4 and a molecular weight of 589.54 g/mol. Its IUPAC name is 2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid
• PubChem CID: 169136605
• Molecular Formula: C26H29F6N5O4
• Molecular Weight: 589.54 g/mol
• Exact Mass: 589.21
• IUPAC Name: 2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid
• SMILES: CC(C)NCCCCC(OCc1ccccc1)(c1nnc(-c2nc(CC(=O)O)c(C(F)(F)F)cc2N)o1)C(F)(F)F
• InChI: InChI=1S/C26H29F6N5O4/c1-15(2)34-11-7-6-10-24(26(30,31)32,40-14-16-8-4-3-5-9-16)23-37-36-22(41-23)21-18(33)12-17(25(27,28)29)19(35-21)13-20(38)39/h3-5,8-9,12,15,34H,6-7,10-11,13-14,33H2,1-2H3,(H,38,39)
• InChIKey: ILEZNCUJOCFEAR-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 136.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.54
LogP ≤ 5	5.50
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-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid?

The IUPAC name of 2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid (CID 169136605) is 2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid.

What is the SMILES notation for 2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid?

The canonical SMILES for 2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid is CC(C)NCCCCC(OCc1ccccc1)(c1nnc(-c2nc(CC(=O)O)c(C(F)(F)F)cc2N)o1)C(F)(F)F.

What is the InChIKey of 2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid?

The InChIKey is ILEZNCUJOCFEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N5O4/c1-15(2)34-11-7-6-10-24(26(30,31)32,40-14-16-8-4-3-5-9-16)23-37-36-22(41-23)21-18(33)12-17(25(27,28)29)19(35-21)13-20(38)39/h3-5,8-9,12,15,34H,6-7,10-11,13-14,33H2,1-2H3,(H,38,39).

What are the key properties of 2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid?

2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid has a molecular weight of 589.54 g/mol, XLogP of 5.50, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-amino-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-2-phenylmethoxy-6-(propan-2-ylamino)hexan-2-yl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]acetic acid is sourced from PubChem (CID 169136605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).