4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C22H23ClF3NO2S — CID 130425274

IUPAC4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC(O)CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C22H23ClF3NO2S/c1-11-3-4-13(7-12(2)28)21(11)30-19-8-14(5-6-16(19)23)22(29)27-15-9-17(24)20(26)18(25)10-15/h5-6,8-13,21,28H,3-4,7H2,1-2H3,(H,27,29)
InChIKeyOIUCPYSDBXFZJU-UHFFFAOYSA-N
MW457.95 g/mol
LogP6.29
Rot. Bonds6

About 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130425274) has the molecular formula C22H23ClF3NO2S and a molecular weight of 457.95 g/mol. Its IUPAC name is 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130425274
Molecular FormulaC22H23ClF3NO2S
Molecular Weight457.95 g/mol
Exact Mass457.11
IUPAC Name4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC(O)CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C22H23ClF3NO2S/c1-11-3-4-13(7-12(2)28)21(11)30-19-8-14(5-6-16(19)23)22(29)27-15-9-17(24)20(26)18(25)10-15/h5-6,8-13,21,28H,3-4,7H2,1-2H3,(H,27,29)
InChIKeyOIUCPYSDBXFZJU-UHFFFAOYSA-N
XLogP6.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 56.29
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

3-[2-(3-amino-2-methylpropyl)-5-methylcyclopentyl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 167246494
4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene
CID 145366686
4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247023
4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366547
4-chloro-3-[2-methyl-4-[2-methyl-3-(methylamino)propyl]cyclobutyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366503
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742
[2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate
CID 167246564
4-chloro-3-[2,3-dimethyl-5-[(3E)-2-methyl-3-[(2-methylpropan-2-yl)oxyimino]propyl]cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366747
4-chloro-3-[[(5S)-8-hydroxy-8-(1-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402393
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 130425274) is 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is CC(O)CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is OIUCPYSDBXFZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3NO2S/c1-11-3-4-13(7-12(2)28)21(11)30-19-8-14(5-6-16(19)23)22(29)27-15-9-17(24)20(26)18(25)10-15/h5-6,8-13,21,28H,3-4,7H2,1-2H3,(H,27,29).
What are the key properties of 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 457.95 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130425274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).