RSHVQNPDIVBDHS-SJORKVTESA-N

C₁₉H₂₄F₄N₄O₂S — CID 90404278

About RSHVQNPDIVBDHS-SJORKVTESA-N

RSHVQNPDIVBDHS-SJORKVTESA-N (PubChem CID 90404278) has the molecular formula C₁₉H₂₄F₄N₄O₂S and a molecular weight of 448.49 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: RSHVQNPDIVBDHS-SJORKVTESA-N
• PubChem CID: 90404278
• Molecular Formula: C₁₉H₂₄F₄N₄O₂S
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.16
• IUPAC Name: (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine
• SMILES: Cn1cnc(S(=O)(=O)N2C[C@H](NCCCCC(F)(F)F)[C@@H](c3ccc(F)cc3)C2)c1
• InChI: InChI=1S/C19H24F4N4O2S/c1-26-12-18(25-13-26)30(28,29)27-10-16(14-4-6-15(20)7-5-14)17(11-27)24-9-3-2-8-19(21,22)23/h4-7,12-13,16-17,24H,2-3,8-11H2,1H3/t16-,17+/m1/s1
• InChIKey: RSHVQNPDIVBDHS-SJORKVTESA-N
• XLogP: 3.04
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of RSHVQNPDIVBDHS-SJORKVTESA-N?

The IUPAC name of RSHVQNPDIVBDHS-SJORKVTESA-N (CID 90404278) is (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine.

What is the SMILES notation for RSHVQNPDIVBDHS-SJORKVTESA-N?

The canonical SMILES for RSHVQNPDIVBDHS-SJORKVTESA-N is Cn1cnc(S(=O)(=O)N2C[C@H](NCCCCC(F)(F)F)[C@@H](c3ccc(F)cc3)C2)c1.

What is the InChIKey of RSHVQNPDIVBDHS-SJORKVTESA-N?

The InChIKey is RSHVQNPDIVBDHS-SJORKVTESA-N. The full InChI is InChI=1S/C19H24F4N4O2S/c1-26-12-18(25-13-26)30(28,29)27-10-16(14-4-6-15(20)7-5-14)17(11-27)24-9-3-2-8-19(21,22)23/h4-7,12-13,16-17,24H,2-3,8-11H2,1H3/t16-,17+/m1/s1.

What are the key properties of RSHVQNPDIVBDHS-SJORKVTESA-N?

RSHVQNPDIVBDHS-SJORKVTESA-N has a molecular weight of 448.49 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for RSHVQNPDIVBDHS-SJORKVTESA-N is sourced from PubChem (CID 90404278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90404278 — identifiers, structure, computed properties (public domain)

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