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

C22H24FIN2O3 — CID 24995446

IUPAC(3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCCNC(=O)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](NCc2ccc(F)cc2)C1
InChIInChI=1S/C22H24FIN2O3/c1-2-25-22(28)15-11-18(26-13-14-7-9-16(23)10-8-14)21(27)20(12-15)29-19-6-4-3-5-17(19)24/h3-10,12,18,20-21,26-27H,2,11,13H2,1H3,(H,25,28)/t18-,20+,21+/m1/s1
InChIKeySORCATCJKLOFRZ-GIVPXCGWSA-N
MW510.35 g/mol
LogP3.16
Rot. Bonds7

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

(3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 24995446) has the molecular formula C22H24FIN2O3 and a molecular weight of 510.35 g/mol. Its IUPAC name is (3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID24995446
Molecular FormulaC22H24FIN2O3
Molecular Weight510.35 g/mol
Exact Mass510.08
IUPAC Name(3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCCNC(=O)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](NCc2ccc(F)cc2)C1
InChIInChI=1S/C22H24FIN2O3/c1-2-25-22(28)15-11-18(26-13-14-7-9-16(23)10-8-14)21(27)20(12-15)29-19-6-4-3-5-17(19)24/h3-10,12,18,20-21,26-27H,2,11,13H2,1H3,(H,25,28)/t18-,20+,21+/m1/s1
InChIKeySORCATCJKLOFRZ-GIVPXCGWSA-N
XLogP3.16
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.35
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4094967
(3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718203
(3S,4S,5R)-5-[dodecanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717940
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide
CID 6717995
5-[2-(3-fluorophenyl)ethylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 5102391
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-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717943
(3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717923
(3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717945
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
CID 6717391
(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-[furan-3-ylmethyl(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717875

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 24995446) is (3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CCNC(=O)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](NCc2ccc(F)cc2)C1.
What is the InChIKey of (3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is SORCATCJKLOFRZ-GIVPXCGWSA-N. The full InChI is InChI=1S/C22H24FIN2O3/c1-2-25-22(28)15-11-18(26-13-14-7-9-16(23)10-8-14)21(27)20(12-15)29-19-6-4-3-5-17(19)24/h3-10,12,18,20-21,26-27H,2,11,13H2,1H3,(H,25,28)/t18-,20+,21+/m1/s1.
What are the key properties of (3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
(3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 510.35 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 24995446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).