(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide

C22H28F3IN2O5 — CID 6717391

IUPAC(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
SMILESCCCCC(=O)N(CC(F)(F)F)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C22H28F3IN2O5/c1-2-3-8-19(30)28(13-22(23,24)25)16-11-14(21(32)27-9-10-29)12-18(20(16)31)33-17-7-5-4-6-15(17)26/h4-7,12,16,18,20,29,31H,2-3,8-11,13H2,1H3,(H,27,32)/t16-,18+,20+/m1/s1
InChIKeyOUNADEWUZZFLEW-KPFFTGBYSA-N
MW584.37 g/mol
LogP2.79
Rot. Bonds10

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide (PubChem CID 6717391) has the molecular formula C22H28F3IN2O5 and a molecular weight of 584.37 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
PubChem CID6717391
Molecular FormulaC22H28F3IN2O5
Molecular Weight584.37 g/mol
Exact Mass584.10
IUPAC Name(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
SMILESCCCCC(=O)N(CC(F)(F)F)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C22H28F3IN2O5/c1-2-3-8-19(30)28(13-22(23,24)25)16-11-14(21(32)27-9-10-29)12-18(20(16)31)33-17-7-5-4-6-15(17)26/h4-7,12,16,18,20,29,31H,2-3,8-11,13H2,1H3,(H,27,32)/t16-,18+,20+/m1/s1
InChIKeyOUNADEWUZZFLEW-KPFFTGBYSA-N
XLogP2.79
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.37
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-ethoxypropyl(pentanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 5082343
(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)-5-[cyclopropylmethyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717580
(3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717909
(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-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718000
4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
CID 5139741
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
CID 6720974
5-[cyclopropylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4676359
(3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-octanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718059
N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 4570900
(3S,4S,5R)-5-[butanoyl(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719178

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide (CID 6717391) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide is CCCCC(=O)N(CC(F)(F)F)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide?
The InChIKey is OUNADEWUZZFLEW-KPFFTGBYSA-N. The full InChI is InChI=1S/C22H28F3IN2O5/c1-2-3-8-19(30)28(13-22(23,24)25)16-11-14(21(32)27-9-10-29)12-18(20(16)31)33-17-7-5-4-6-15(17)26/h4-7,12,16,18,20,29,31H,2-3,8-11,13H2,1H3,(H,27,32)/t16-,18+,20+/m1/s1.
What are the key properties of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide?
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide has a molecular weight of 584.37 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6717391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).