5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C28H31Cl2IN2O5 — CID 4536174

About 5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 4536174) has the molecular formula C28H31Cl2IN2O5 and a molecular weight of 673.38 g/mol. Its IUPAC name is 5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 4536174
• Molecular Formula: C28H31Cl2IN2O5
• Molecular Weight: 673.38 g/mol
• Exact Mass: 672.07
• IUPAC Name: 5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: O=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2CCCC2)C1
• InChI: InChI=1S/C28H31Cl2IN2O5/c29-20-10-9-17(13-21(20)30)16-33(28(37)18-5-1-2-6-18)23-14-19(27(36)32-11-12-34)15-25(26(23)35)38-24-8-4-3-7-22(24)31/h3-4,7-10,13,15,18,23,25-26,34-35H,1-2,5-6,11-12,14,16H2,(H,32,36)
• InChIKey: VAVOHYHIINDLAW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.38
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of 5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 4536174) is 5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is O=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2CCCC2)C1.

What is the InChIKey of 5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is VAVOHYHIINDLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2IN2O5/c29-20-10-9-17(13-21(20)30)16-33(28(37)18-5-1-2-6-18)23-14-19(27(36)32-11-12-34)15-25(26(23)35)38-24-8-4-3-7-22(24)31/h3-4,7-10,13,15,18,23,25-26,34-35H,1-2,5-6,11-12,14,16H2,(H,32,36).

What are the key properties of 5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 673.38 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 4536174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).