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

C25H30ClF3N2OS — CID 145366547

IUPAC4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC(CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl)CN(C)C
InChIInChI=1S/C25H30ClF3N2OS/c1-14(13-31(3)4)9-16-6-5-15(2)24(16)33-22-10-17(7-8-19(22)26)25(32)30-18-11-20(27)23(29)21(28)12-18/h7-8,10-12,14-16,24H,5-6,9,13H2,1-4H3,(H,30,32)
InChIKeyDPONZOIHCLJSBK-UHFFFAOYSA-N
MW499.04 g/mol
LogP7.10
Rot. Bonds8

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

4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 145366547) has the molecular formula C25H30ClF3N2OS and a molecular weight of 499.04 g/mol. Its IUPAC name is 4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID145366547
Molecular FormulaC25H30ClF3N2OS
Molecular Weight499.04 g/mol
Exact Mass498.17
IUPAC Name4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC(CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl)CN(C)C
InChIInChI=1S/C25H30ClF3N2OS/c1-14(13-31(3)4)9-16-6-5-15(2)24(16)33-22-10-17(7-8-19(22)26)25(32)30-18-11-20(27)23(29)21(28)12-18/h7-8,10-12,14-16,24H,5-6,9,13H2,1-4H3,(H,30,32)
InChIKeyDPONZOIHCLJSBK-UHFFFAOYSA-N
XLogP7.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 57.10
H-Bond Donors ≤ 51
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
CID 130425274
4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247023
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-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethynylbenzene
CID 145366686
[2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate
CID 167246564
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742
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-[(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-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247154
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-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 145366547) is 4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is CC(CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl)CN(C)C.
What is the InChIKey of 4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is DPONZOIHCLJSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N2OS/c1-14(13-31(3)4)9-16-6-5-15(2)24(16)33-22-10-17(7-8-19(22)26)25(32)30-18-11-20(27)23(29)21(28)12-18/h7-8,10-12,14-16,24H,5-6,9,13H2,1-4H3,(H,30,32).
What are the key properties of 4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 499.04 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 145366547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).