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

C30H29ClF3NO2S — CID 145366686

IUPAC4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene
SMILESC#Cc1ccccc1.CC(O)CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C22H23ClF3NO2S.C8H6/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;1-2-8-6-4-3-5-7-8/h5-6,8-13,21,28H,3-4,7H2,1-2H3,(H,27,29);1,3-7H
InChIKeyKKPSHDSHDUUCQI-UHFFFAOYSA-N
MW560.08 g/mol
LogP7.96
Rot. Bonds6

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

4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene (PubChem CID 145366686) has the molecular formula C30H29ClF3NO2S and a molecular weight of 560.08 g/mol. Its IUPAC name is 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene.

Molecular Properties

Compound Name4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene
PubChem CID145366686
Molecular FormulaC30H29ClF3NO2S
Molecular Weight560.08 g/mol
Exact Mass559.16
IUPAC Name4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene
SMILESC#Cc1ccccc1.CC(O)CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C22H23ClF3NO2S.C8H6/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;1-2-8-6-4-3-5-7-8/h5-6,8-13,21,28H,3-4,7H2,1-2H3,(H,27,29);1,3-7H
InChIKeyKKPSHDSHDUUCQI-UHFFFAOYSA-N
XLogP7.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.08
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425274
3-[2-(3-amino-2-methylpropyl)-5-methylcyclopentyl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 167246494
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
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene?
The IUPAC name of 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene (CID 145366686) is 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene.
What is the SMILES notation for 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene?
The canonical SMILES for 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene is C#Cc1ccccc1.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;ethynylbenzene?
The InChIKey is KKPSHDSHDUUCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3NO2S.C8H6/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;1-2-8-6-4-3-5-7-8/h5-6,8-13,21,28H,3-4,7H2,1-2H3,(H,27,29);1,3-7H.
What are the key properties of 4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene?
4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene has a molecular weight of 560.08 g/mol, XLogP of 7.96, 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;ethynylbenzene is sourced from PubChem (CID 145366686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).