4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C22H23ClF3NO2S — CID 130425065

IUPAC4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SC2(CCCO)CCCCC2)c1
InChIInChI=1S/C22H23ClF3NO2S/c23-16-6-5-14(21(29)27-15-12-17(24)20(26)18(25)13-15)11-19(16)30-22(9-4-10-28)7-2-1-3-8-22/h5-6,11-13,28H,1-4,7-10H2,(H,27,29)
InChIKeyLMKAKPOIWIYPAB-UHFFFAOYSA-N
MW457.95 g/mol
LogP6.58
Rot. Bonds7

About 4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130425065) has the molecular formula C22H23ClF3NO2S and a molecular weight of 457.95 g/mol. Its IUPAC name is 4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130425065
Molecular FormulaC22H23ClF3NO2S
Molecular Weight457.95 g/mol
Exact Mass457.11
IUPAC Name4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SC2(CCCO)CCCCC2)c1
InChIInChI=1S/C22H23ClF3NO2S/c23-16-6-5-14(21(29)27-15-12-17(24)20(26)18(25)13-15)11-19(16)30-22(9-4-10-28)7-2-1-3-8-22/h5-6,11-13,28H,1-4,7-10H2,(H,27,29)
InChIKeyLMKAKPOIWIYPAB-UHFFFAOYSA-N
XLogP6.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 56.58
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-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane
CID 145366809
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-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
4-fluoro-3-(4-hydroxybutylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 121364144
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366699
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425070
4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol
CID 142538034
4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130397502

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 130425065) is 4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SC2(CCCO)CCCCC2)c1.
What is the InChIKey of 4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is LMKAKPOIWIYPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3NO2S/c23-16-6-5-14(21(29)27-15-12-17(24)20(26)18(25)13-15)11-19(16)30-22(9-4-10-28)7-2-1-3-8-22/h5-6,11-13,28H,1-4,7-10H2,(H,27,29).
What are the key properties of 4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 457.95 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130425065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).