(3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C22H24FIN2O4 — CID 6717315

About (3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717315) has the molecular formula C22H24FIN2O4 and a molecular weight of 526.35 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6717315
• Molecular Formula: C22H24FIN2O4
• Molecular Weight: 526.35 g/mol
• Exact Mass: 526.08
• IUPAC Name: (3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](NCc2ccc(F)cc2)C1
• InChI: InChI=1S/C22H24FIN2O4/c23-16-7-5-14(6-8-16)13-26-18-11-15(22(29)25-9-10-27)12-20(21(18)28)30-19-4-2-1-3-17(19)24/h1-8,12,18,20-21,26-28H,9-11,13H2,(H,25,29)/t18-,20+,21+/m1/s1
• InChIKey: XGZDXCUMNQFFIN-GIVPXCGWSA-N
• XLogP: 2.14
• TPSA: 90.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.35
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717315) is (3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](NCc2ccc(F)cc2)C1.

What is the InChIKey of (3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is XGZDXCUMNQFFIN-GIVPXCGWSA-N. The full InChI is InChI=1S/C22H24FIN2O4/c23-16-7-5-14(6-8-16)13-26-18-11-15(22(29)25-9-10-27)12-20(21(18)28)30-19-4-2-1-3-17(19)24/h1-8,12,18,20-21,26-28H,9-11,13H2,(H,25,29)/t18-,20+,21+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

(3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 526.35 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(4-fluorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).