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

C23H28F3IN2O7 — CID 6719178

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

(3S,4S,5R)-5-[butanoyl(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719178) has the molecular formula C23H28F3IN2O7 and a molecular weight of 628.38 g/mol. Its IUPAC name is (3S,4S,5R)-5-[butanoyl(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[butanoyl(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719178
• Molecular Formula: C23H28F3IN2O7
• Molecular Weight: 628.38 g/mol
• Exact Mass: 628.09
• IUPAC Name: (3S,4S,5R)-5-[butanoyl(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCCC(=O)N(CC(F)(F)F)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C23H28F3IN2O7/c1-3-4-19(32)29(12-23(24,25)26)16-9-14(22(34)28-5-6-30)10-17(20(16)33)36-21-15(27)7-13(11-31)8-18(21)35-2/h7-8,10-11,16-17,20,30,33H,3-6,9,12H2,1-2H3,(H,28,34)/t16-,17+,20+/m1/s1
• InChIKey: CMZNMNQDEZHKPY-UWVAXJGDSA-N
• XLogP: 2.22
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.38
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
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)-5-[butanoyl(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[butanoyl(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719178) is (3S,4S,5R)-5-[butanoyl(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

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

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

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

The InChIKey is CMZNMNQDEZHKPY-UWVAXJGDSA-N. The full InChI is InChI=1S/C23H28F3IN2O7/c1-3-4-19(32)29(12-23(24,25)26)16-9-14(22(34)28-5-6-30)10-17(20(16)33)36-21-15(27)7-13(11-31)8-18(21)35-2/h7-8,10-11,16-17,20,30,33H,3-6,9,12H2,1-2H3,(H,28,34)/t16-,17+,20+/m1/s1.

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

(3S,4S,5R)-5-[butanoyl(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 628.38 g/mol, XLogP of 2.22, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[butanoyl(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).