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

C24H30F3IN2O7 — CID 6720972

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide (PubChem CID 6720972) has the molecular formula C24H30F3IN2O7 and a molecular weight of 642.41 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[pent-4-enoyl(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-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 6720972
• Molecular Formula: C24H30F3IN2O7
• Molecular Weight: 642.41 g/mol
• Exact Mass: 642.10
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
• SMILES: C=CCCC(=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/C24H30F3IN2O7/c1-3-4-5-20(33)30(13-24(25,26)27)17-10-15(23(35)29-6-7-31)11-18(21(17)34)37-22-16(28)8-14(12-32)9-19(22)36-2/h3,8-9,11,17-18,21,31-32,34H,1,4-7,10,12-13H2,2H3,(H,29,35)/t17-,18+,21+/m1/s1
• InChIKey: POIYPZMTIXWHTH-LQWHRVPQSA-N
• XLogP: 2.06
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.41
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[pent-4-enoyl(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-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide (CID 6720972) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[pent-4-enoyl(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-[pent-4-enoyl(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-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide is C=CCCC(=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-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide?

The InChIKey is POIYPZMTIXWHTH-LQWHRVPQSA-N. The full InChI is InChI=1S/C24H30F3IN2O7/c1-3-4-5-20(33)30(13-24(25,26)27)17-10-15(23(35)29-6-7-31)11-18(21(17)34)37-22-16(28)8-14(12-32)9-19(22)36-2/h3,8-9,11,17-18,21,31-32,34H,1,4-7,10,12-13H2,2H3,(H,29,35)/t17-,18+,21+/m1/s1.

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide has a molecular weight of 642.41 g/mol, XLogP of 2.06, 12 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-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6720972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).