2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol

C23H24F5N3O3S — CID 68539714

About 2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol

2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (PubChem CID 68539714) has the molecular formula C23H24F5N3O3S and a molecular weight of 517.52 g/mol. Its IUPAC name is 2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
• PubChem CID: 68539714
• Molecular Formula: C23H24F5N3O3S
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.15
• IUPAC Name: 2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
• SMILES: CC(N)(CO)c1nnc(-c2ccc(OCCCCCOc3c(F)cccc3F)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C23H24F5N3O3S/c1-22(29,13-32)21-31-30-20(35-21)14-8-9-18(15(12-14)23(26,27)28)33-10-3-2-4-11-34-19-16(24)6-5-7-17(19)25/h5-9,12,32H,2-4,10-11,13,29H2,1H3
• InChIKey: UUBGNLXRYNNHQQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 90.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

The IUPAC name of 2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (CID 68539714) is 2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

What is the SMILES notation for 2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

The canonical SMILES for 2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is CC(N)(CO)c1nnc(-c2ccc(OCCCCCOc3c(F)cccc3F)c(C(F)(F)F)c2)s1.

What is the InChIKey of 2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

The InChIKey is UUBGNLXRYNNHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N3O3S/c1-22(29,13-32)21-31-30-20(35-21)14-8-9-18(15(12-14)23(26,27)28)33-10-3-2-4-11-34-19-16(24)6-5-7-17(19)25/h5-9,12,32H,2-4,10-11,13,29H2,1H3.

What are the key properties of 2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol has a molecular weight of 517.52 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is sourced from PubChem (CID 68539714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).