1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid

C22H21F3INO3S — CID 121391196

IUPAC1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2I)CC1
InChIInChI=1S/C22H21F3INO3S/c1-2-22(21(29)30)7-5-14(6-8-22)31-18-9-12(3-4-17(18)26)20(28)27-13-10-15(23)19(25)16(24)11-13/h3-4,9-11,14H,2,5-8H2,1H3,(H,27,28)(H,29,30)
InChIKeyGDIYJCMYWPWKIH-UHFFFAOYSA-N
MW563.38 g/mol
LogP6.48
Rot. Bonds6

About 1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid

1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid (PubChem CID 121391196) has the molecular formula C22H21F3INO3S and a molecular weight of 563.38 g/mol. Its IUPAC name is 1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid
PubChem CID121391196
Molecular FormulaC22H21F3INO3S
Molecular Weight563.38 g/mol
Exact Mass563.02
IUPAC Name1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2I)CC1
InChIInChI=1S/C22H21F3INO3S/c1-2-22(21(29)30)7-5-14(6-8-22)31-18-9-12(3-4-17(18)26)20(28)27-13-10-15(23)19(25)16(24)11-13/h3-4,9-11,14H,2,5-8H2,1H3,(H,27,28)(H,29,30)
InChIKeyGDIYJCMYWPWKIH-UHFFFAOYSA-N
XLogP6.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.38
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide
CID 121391213
N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide
CID 121391203
3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 145095059
3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide
CID 121391149
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626
4-chloro-3-[[(5S)-8-hydroxy-8-(2-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402316
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742
4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130401598
4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid
CID 121370711
4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402332
4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425070
N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide
CID 121391201

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid (CID 121391196) is 1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid is CCC1(C(=O)O)CCC(Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2I)CC1.
What is the InChIKey of 1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is GDIYJCMYWPWKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3INO3S/c1-2-22(21(29)30)7-5-14(6-8-22)31-18-9-12(3-4-17(18)26)20(28)27-13-10-15(23)19(25)16(24)11-13/h3-4,9-11,14H,2,5-8H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid?
1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 563.38 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121391196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).