N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide

C32H36F3IN2O7 — CID 6719527

About N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide

N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 6719527) has the molecular formula C32H36F3IN2O7 and a molecular weight of 744.54 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 6719527
• Molecular Formula: C32H36F3IN2O7
• Molecular Weight: 744.54 g/mol
• Exact Mass: 744.15
• IUPAC Name: N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC2CCCCC2)C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1O
• InChI: InChI=1S/C32H36F3IN2O7/c1-44-27-14-20(18-40)13-24(36)29(27)45-26-16-22(30(42)37-11-12-39)15-25(28(26)41)38(17-19-5-3-2-4-6-19)31(43)21-7-9-23(10-8-21)32(33,34)35/h7-10,13-14,16,18-19,25-26,28,39,41H,2-6,11-12,15,17H2,1H3,(H,37,42)/t25-,26+,28+/m1/s1
• InChIKey: WHPCVUJEFZMNMV-PBWSGDRGSA-N
• XLogP: 4.77
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.54
LogP ≤ 5	4.77
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 N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide (CID 6719527) is N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC2CCCCC2)C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1O.

What is the InChIKey of N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is WHPCVUJEFZMNMV-PBWSGDRGSA-N. The full InChI is InChI=1S/C32H36F3IN2O7/c1-44-27-14-20(18-40)13-24(36)29(27)45-26-16-22(30(42)37-11-12-39)15-25(28(26)41)38(17-19-5-3-2-4-6-19)31(43)21-7-9-23(10-8-21)32(33,34)35/h7-10,13-14,16,18-19,25-26,28,39,41H,2-6,11-12,15,17H2,1H3,(H,37,42)/t25-,26+,28+/m1/s1.

What are the key properties of N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?

N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 744.54 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 6719527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).