(3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C22H23Cl2IN2O4 — CID 6717319

IUPAC(3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESO=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](NCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C22H23Cl2IN2O4/c23-15-6-5-13(16(24)11-15)12-27-18-9-14(22(30)26-7-8-28)10-20(21(18)29)31-19-4-2-1-3-17(19)25/h1-6,10-11,18,20-21,27-29H,7-9,12H2,(H,26,30)/t18-,20+,21+/m1/s1
InChIKeyYADKAYXHZWDEEO-GIVPXCGWSA-N
MW577.25 g/mol
LogP3.30
Rot. Bonds8

About (3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717319) has the molecular formula C22H23Cl2IN2O4 and a molecular weight of 577.25 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID6717319
Molecular FormulaC22H23Cl2IN2O4
Molecular Weight577.25 g/mol
Exact Mass576.01
IUPAC Name(3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESO=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](NCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C22H23Cl2IN2O4/c23-15-6-5-13(16(24)11-15)12-27-18-9-14(22(30)26-7-8-28)10-20(21(18)29)31-19-4-2-1-3-17(19)25/h1-6,10-11,18,20-21,27-29H,7-9,12H2,(H,26,30)/t18-,20+,21+/m1/s1
InChIKeyYADKAYXHZWDEEO-GIVPXCGWSA-N
XLogP3.30
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.25
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718095
N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
CID 6718102
(3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 24995446
5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4655556
(3S,4S,5R)-5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718031
(3S,4S,5R)-5-[(4-chlorophenyl)methyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718024
(3S,4S,5R)-5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717943
5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4065846
(3S,4S,5R)-5-[(2-ethoxyacetyl)-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717933
(3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718027
5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4536174
5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3270235

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717319) is (3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](NCc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of (3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is YADKAYXHZWDEEO-GIVPXCGWSA-N. The full InChI is InChI=1S/C22H23Cl2IN2O4/c23-15-6-5-13(16(24)11-15)12-27-18-9-14(22(30)26-7-8-28)10-20(21(18)29)31-19-4-2-1-3-17(19)25/h1-6,10-11,18,20-21,27-29H,7-9,12H2,(H,26,30)/t18-,20+,21+/m1/s1.
What are the key properties of (3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
(3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 577.25 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).