(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide

C19H22F3IN2O6 — CID 6717326

About (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide (PubChem CID 6717326) has the molecular formula C19H22F3IN2O6 and a molecular weight of 558.29 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide
• PubChem CID: 6717326
• Molecular Formula: C19H22F3IN2O6
• Molecular Weight: 558.29 g/mol
• Exact Mass: 558.05
• IUPAC Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](NCC(F)(F)F)[C@@H]1O
• InChI: InChI=1S/C19H22F3IN2O6/c1-30-15-5-10(8-27)4-12(23)17(15)31-14-7-11(18(29)24-2-3-26)6-13(16(14)28)25-9-19(20,21)22/h4-5,7-8,13-14,16,25-26,28H,2-3,6,9H2,1H3,(H,24,29)/t13-,14+,16+/m1/s1
• InChIKey: XZRTVDBJYHALAS-YCPHGPKFSA-N
• XLogP: 1.18
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.29
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide (CID 6717326) is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](NCC(F)(F)F)[C@@H]1O.

What is the InChIKey of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide?

The InChIKey is XZRTVDBJYHALAS-YCPHGPKFSA-N. The full InChI is InChI=1S/C19H22F3IN2O6/c1-30-15-5-10(8-27)4-12(23)17(15)31-14-7-11(18(29)24-2-3-26)6-13(16(14)28)25-9-19(20,21)22/h4-5,7-8,13-14,16,25-26,28H,2-3,6,9H2,1H3,(H,24,29)/t13-,14+,16+/m1/s1.

What are the key properties of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide?

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide has a molecular weight of 558.29 g/mol, XLogP of 1.18, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).