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

C26H32F3IN2O7 — CID 6719196

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

(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719196) has the molecular formula C26H32F3IN2O7 and a molecular weight of 668.45 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(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-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719196
• Molecular Formula: C26H32F3IN2O7
• Molecular Weight: 668.45 g/mol
• Exact Mass: 668.12
• IUPAC Name: (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC(F)(F)F)C(=O)CC2CCCC2)[C@@H]1O
• InChI: InChI=1S/C26H32F3IN2O7/c1-38-21-9-16(13-34)8-18(30)24(21)39-20-12-17(25(37)31-6-7-33)11-19(23(20)36)32(14-26(27,28)29)22(35)10-15-4-2-3-5-15/h8-9,12-13,15,19-20,23,33,36H,2-7,10-11,14H2,1H3,(H,31,37)/t19-,20+,23+/m1/s1
• InChIKey: MPNPJLFSTYQCMD-QTEQDKRBSA-N
• XLogP: 3.00
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.45
LogP ≤ 5	3.00
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-[(2-cyclopentylacetyl)-(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-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719196) is (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(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-[(2-cyclopentylacetyl)-(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-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC(F)(F)F)C(=O)CC2CCCC2)[C@@H]1O.

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

The InChIKey is MPNPJLFSTYQCMD-QTEQDKRBSA-N. The full InChI is InChI=1S/C26H32F3IN2O7/c1-38-21-9-16(13-34)8-18(30)24(21)39-20-12-17(25(37)31-6-7-33)11-19(23(20)36)32(14-26(27,28)29)22(35)10-15-4-2-3-5-15/h8-9,12-13,15,19-20,23,33,36H,2-7,10-11,14H2,1H3,(H,31,37)/t19-,20+,23+/m1/s1.

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

(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(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 668.45 g/mol, XLogP of 3.00, 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-[(2-cyclopentylacetyl)-(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 6719196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).