3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide

C22H24F3NO2S — CID 121391213

IUPAC3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCCc1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1SC1CCC(O)CC1
InChIInChI=1S/C22H24F3NO2S/c1-2-3-13-4-5-14(10-20(13)29-17-8-6-16(27)7-9-17)22(28)26-15-11-18(23)21(25)19(24)12-15/h4-5,10-12,16-17,27H,2-3,6-9H2,1H3,(H,26,28)
InChIKeyOYHUDOPHNCSXRR-UHFFFAOYSA-N
MW423.50 g/mol
LogP5.70
Rot. Bonds6

About 3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide

3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 121391213) has the molecular formula C22H24F3NO2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID121391213
Molecular FormulaC22H24F3NO2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCCc1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1SC1CCC(O)CC1
InChIInChI=1S/C22H24F3NO2S/c1-2-3-13-4-5-14(10-20(13)29-17-8-6-16(27)7-9-17)22(28)26-15-11-18(23)21(25)19(24)12-15/h4-5,10-12,16-17,27H,2-3,6-9H2,1H3,(H,26,28)
InChIKeyOYHUDOPHNCSXRR-UHFFFAOYSA-N
XLogP5.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626
4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425070
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-propylbenzamide
CID 121391204
2-(4-hydroxycyclohexyl)sulfanyl-N-(3,4,5-trifluorophenyl)pyridine-4-carboxamide
CID 121370730
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742
1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid
CID 121391196
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
CID 121370731
4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130401598
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 121370673
4-chloro-3-[[(5S)-8-hydroxy-8-(1-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402393

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide (CID 121391213) is 3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide is CCCc1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1SC1CCC(O)CC1.
What is the InChIKey of 3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is OYHUDOPHNCSXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2S/c1-2-3-13-4-5-14(10-20(13)29-17-8-6-16(27)7-9-17)22(28)26-15-11-18(23)21(25)19(24)12-15/h4-5,10-12,16-17,27H,2-3,6-9H2,1H3,(H,26,28).
What are the key properties of 3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide?
3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 423.50 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 121391213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).