2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide

C21H27ClF5N3O3S — CID 89482488

IUPAC2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)cc3Cl)CCC(F)(F)CC2)CC1
InChIInChI=1S/C21H27ClF5N3O3S/c1-2-34(32,33)30-11-9-29(10-12-30)19(5-7-20(23,24)8-6-19)14-28-18(31)16-4-3-15(13-17(16)22)21(25,26)27/h3-4,13H,2,5-12,14H2,1H3,(H,28,31)
InChIKeyPTDBJCPLVPSNQB-UHFFFAOYSA-N
MW531.98 g/mol
LogP4.00
Rot. Bonds6

About 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide

2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 89482488) has the molecular formula C21H27ClF5N3O3S and a molecular weight of 531.98 g/mol. Its IUPAC name is 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID89482488
Molecular FormulaC21H27ClF5N3O3S
Molecular Weight531.98 g/mol
Exact Mass531.14
IUPAC Name2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)cc3Cl)CCC(F)(F)CC2)CC1
InChIInChI=1S/C21H27ClF5N3O3S/c1-2-34(32,33)30-11-9-29(10-12-30)19(5-7-20(23,24)8-6-19)14-28-18(31)16-4-3-15(13-17(16)22)21(25,26)27/h3-4,13H,2,5-12,14H2,1H3,(H,28,31)
InChIKeyPTDBJCPLVPSNQB-UHFFFAOYSA-N
XLogP4.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.98
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 155546926
N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide
CID 54764169
2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide
CID 162589871
2-chloro-4-cyclopropyl-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482699
2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 89482763
3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 89482447
2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine
CID 143452840
N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 155542972
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide
CID 89482997
2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482512
2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
CID 54764014
2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
CID 71719907

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide (CID 89482488) is 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide is CCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)cc3Cl)CCC(F)(F)CC2)CC1.
What is the InChIKey of 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is PTDBJCPLVPSNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF5N3O3S/c1-2-34(32,33)30-11-9-29(10-12-30)19(5-7-20(23,24)8-6-19)14-28-18(31)16-4-3-15(13-17(16)22)21(25,26)27/h3-4,13H,2,5-12,14H2,1H3,(H,28,31).
What are the key properties of 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 531.98 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 89482488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).