4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C24H25ClF3NOS — CID 167247023

IUPAC4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESC=CC(C)CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C24H25ClF3NOS/c1-4-13(2)9-15-6-5-14(3)23(15)31-21-10-16(7-8-18(21)25)24(30)29-17-11-19(26)22(28)20(27)12-17/h4,7-8,10-15,23H,1,5-6,9H2,2-3H3,(H,29,30)
InChIKeyMBKJCVOPCRAIDN-UHFFFAOYSA-N
MW467.98 g/mol
LogP7.73
Rot. Bonds7

About 4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 167247023) has the molecular formula C24H25ClF3NOS and a molecular weight of 467.98 g/mol. Its IUPAC name is 4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID167247023
Molecular FormulaC24H25ClF3NOS
Molecular Weight467.98 g/mol
Exact Mass467.13
IUPAC Name4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESC=CC(C)CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C24H25ClF3NOS/c1-4-13(2)9-15-6-5-14(3)23(15)31-21-10-16(7-8-18(21)25)24(30)29-17-11-19(26)22(28)20(27)12-17/h4,7-8,10-15,23H,1,5-6,9H2,2-3H3,(H,29,30)
InChIKeyMBKJCVOPCRAIDN-UHFFFAOYSA-N
XLogP7.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366547
4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene
CID 145366686
4-chloro-3-[2-methyl-4-[2-methyl-3-(methylamino)propyl]cyclobutyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366503
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-(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-[(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-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
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 4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 167247023) is 4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is C=CC(C)CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is MBKJCVOPCRAIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3NOS/c1-4-13(2)9-15-6-5-14(3)23(15)31-21-10-16(7-8-18(21)25)24(30)29-17-11-19(26)22(28)20(27)12-17/h4,7-8,10-15,23H,1,5-6,9H2,2-3H3,(H,29,30).
What are the key properties of 4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 467.98 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 167247023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).