N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide

C21H24F3NO8S — CID 58725689

About N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide

N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide (PubChem CID 58725689) has the molecular formula C21H24F3NO8S and a molecular weight of 507.48 g/mol. Its IUPAC name is N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide
• PubChem CID: 58725689
• Molecular Formula: C21H24F3NO8S
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.12
• IUPAC Name: N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide
• SMILES: CC1(C)OC[C@H]([C@@H](CS(O)(O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
• InChI: InChI=1S/C21H24F3NO8S/c1-20(2)30-11-19(33-20)18(25(27)13-26)12-34(28,29)17-9-7-15(8-10-17)31-14-3-5-16(6-4-14)32-21(22,23)24/h3-10,13,18-19,27-29H,11-12H2,1-2H3/t18-,19-/m1/s1
• InChIKey: RBGQYVKWZWSJQQ-RTBURBONSA-N
• XLogP: 4.85
• TPSA: 117.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide?

The IUPAC name of N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide (CID 58725689) is N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide.

What is the SMILES notation for N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide?

The canonical SMILES for N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide is CC1(C)OC[C@H]([C@@H](CS(O)(O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1.

What is the InChIKey of N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide?

The InChIKey is RBGQYVKWZWSJQQ-RTBURBONSA-N. The full InChI is InChI=1S/C21H24F3NO8S/c1-20(2)30-11-19(33-20)18(25(27)13-26)12-34(28,29)17-9-7-15(8-10-17)31-14-3-5-16(6-4-14)32-21(22,23)24/h3-10,13,18-19,27-29H,11-12H2,1-2H3/t18-,19-/m1/s1.

What are the key properties of N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide?

N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide has a molecular weight of 507.48 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide is sourced from PubChem (CID 58725689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).