N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide

C22H26F3IN2O6 — CID 4570900

IUPACN-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
SMILESO=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(CC(F)(F)F)C(=O)C2CCCO2)C1
InChIInChI=1S/C22H26F3IN2O6/c23-22(24,25)12-28(21(32)17-6-3-9-33-17)15-10-13(20(31)27-7-8-29)11-18(19(15)30)34-16-5-2-1-4-14(16)26/h1-2,4-5,11,15,17-19,29-30H,3,6-10,12H2,(H,27,31)
InChIKeyUZQPRBANIGDKIR-UHFFFAOYSA-N
MW598.36 g/mol
LogP1.78
Rot. Bonds8

About N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide

N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide (PubChem CID 4570900) has the molecular formula C22H26F3IN2O6 and a molecular weight of 598.36 g/mol. Its IUPAC name is N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
PubChem CID4570900
Molecular FormulaC22H26F3IN2O6
Molecular Weight598.36 g/mol
Exact Mass598.08
IUPAC NameN-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
SMILESO=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(CC(F)(F)F)C(=O)C2CCCO2)C1
InChIInChI=1S/C22H26F3IN2O6/c23-22(24,25)12-28(21(32)17-6-3-9-33-17)15-10-13(20(31)27-7-8-29)11-18(19(15)30)34-16-5-2-1-4-14(16)26/h1-2,4-5,11,15,17-19,29-30H,3,6-10,12H2,(H,27,31)
InChIKeyUZQPRBANIGDKIR-UHFFFAOYSA-N
XLogP1.78
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.36
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 4065847
N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 4257084
N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 5096494
N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 6717524
N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide
CID 5213819
5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 5056176
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
CID 6717391
4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide
CID 5019524
N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
CID 6717619
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide
CID 6717661
(3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717583
(3S,4S,5R)-5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717943

Frequently Asked Questions

What is the IUPAC name of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?
The IUPAC name of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide (CID 4570900) is N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide.
What is the SMILES notation for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?
The canonical SMILES for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide is O=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(CC(F)(F)F)C(=O)C2CCCO2)C1.
What is the InChIKey of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?
The InChIKey is UZQPRBANIGDKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3IN2O6/c23-22(24,25)12-28(21(32)17-6-3-9-33-17)15-10-13(20(31)27-7-8-29)11-18(19(15)30)34-16-5-2-1-4-14(16)26/h1-2,4-5,11,15,17-19,29-30H,3,6-10,12H2,(H,27,31).
What are the key properties of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?
N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide has a molecular weight of 598.36 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide is sourced from PubChem (CID 4570900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).