(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide

C27H38F3IN2O7 — CID 6720974

About (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide (PubChem CID 6720974) has the molecular formula C27H38F3IN2O7 and a molecular weight of 686.51 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 6720974
• Molecular Formula: C27H38F3IN2O7
• Molecular Weight: 686.51 g/mol
• Exact Mass: 686.17
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
• SMILES: CCCCCCCC(=O)N(CC(F)(F)F)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C27H38F3IN2O7/c1-3-4-5-6-7-8-23(36)33(16-27(28,29)30)20-13-18(26(38)32-9-10-34)14-21(24(20)37)40-25-19(31)11-17(15-35)12-22(25)39-2/h11-12,14,20-21,24,34-35,37H,3-10,13,15-16H2,1-2H3,(H,32,38)/t20-,21+,24+/m1/s1
• InChIKey: VYGZTEIMSDTNFB-DPLHUUCSSA-N
• XLogP: 3.46
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.51
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide (CID 6720974) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide is CCCCCCCC(=O)N(CC(F)(F)F)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide?

The InChIKey is VYGZTEIMSDTNFB-DPLHUUCSSA-N. The full InChI is InChI=1S/C27H38F3IN2O7/c1-3-4-5-6-7-8-23(36)33(16-27(28,29)30)20-13-18(26(38)32-9-10-34)14-21(24(20)37)40-25-19(31)11-17(15-35)12-22(25)39-2/h11-12,14,20-21,24,34-35,37H,3-10,13,15-16H2,1-2H3,(H,32,38)/t20-,21+,24+/m1/s1.

What are the key properties of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide?

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide has a molecular weight of 686.51 g/mol, XLogP of 3.46, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6720974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).