N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide

About N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide

N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 4101359) has the molecular formula C31H36F3IN2O7 and a molecular weight of 732.53 g/mol. Its IUPAC name is N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
PubChem CID	4101359
Molecular Formula	C31H36F3IN2O7
Molecular Weight	732.53 g/mol
Exact Mass	732.15
IUPAC Name	N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
SMILES	COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(C(=O)c2ccc(C(F)(F)F)cc2)C2CCCCC2)C1O
InChI	InChI=1S/C31H36F3IN2O7/c1-43-26-14-18(17-39)13-23(35)28(26)44-25-16-20(29(41)36-11-12-38)15-24(27(25)40)37(22-5-3-2-4-6-22)30(42)19-7-9-21(10-8-19)31(32,33)34/h7-10,13-14,16,22,24-25,27,38-40H,2-6,11-12,15,17H2,1H3,(H,36,41)
InChIKey	ADKGTIVZSVOEEE-UHFFFAOYSA-N
XLogP	4.20
TPSA	128.56 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.53
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide (CID 4101359) is N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(C(=O)c2ccc(C(F)(F)F)cc2)C2CCCCC2)C1O.

What is the InChIKey of N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is ADKGTIVZSVOEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3IN2O7/c1-43-26-14-18(17-39)13-23(35)28(26)44-25-16-20(29(41)36-11-12-38)15-24(27(25)40)37(22-5-3-2-4-6-22)30(42)19-7-9-21(10-8-19)31(32,33)34/h7-10,13-14,16,22,24-25,27,38-40H,2-6,11-12,15,17H2,1H3,(H,36,41).

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

N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 732.53 g/mol, XLogP of 4.20, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 4101359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).