N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide

C23H34F3N3O3S — CID 54764427

IUPACN-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)cc3)CCCCCC2)CC1
InChIInChI=1S/C23H34F3N3O3S/c1-2-17-33(31,32)29-15-13-28(14-16-29)22(11-5-3-4-6-12-22)18-27-21(30)19-7-9-20(10-8-19)23(24,25)26/h7-10H,2-6,11-18H2,1H3,(H,27,30)
InChIKeyDTXQIQYNMDDACG-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.89
Rot. Bonds7

About N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide

N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 54764427) has the molecular formula C23H34F3N3O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID54764427
Molecular FormulaC23H34F3N3O3S
Molecular Weight489.60 g/mol
Exact Mass489.23
IUPAC NameN-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)cc3)CCCCCC2)CC1
InChIInChI=1S/C23H34F3N3O3S/c1-2-17-33(31,32)29-15-13-28(14-16-29)22(11-5-3-4-6-12-22)18-27-21(30)19-7-9-20(10-8-19)23(24,25)26/h7-10H,2-6,11-18H2,1H3,(H,27,30)
InChIKeyDTXQIQYNMDDACG-UHFFFAOYSA-N
XLogP3.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482238
3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 154337816
2,6-dimethyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764523
4-chloro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764258
N-[[3-propan-2-yl-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 140572752
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 160521680
2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
CID 54764431
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,6-difluorobenzamide
CID 71582799
2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482512
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 158181505
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 89482488
1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561826

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide (CID 54764427) is N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)cc3)CCCCCC2)CC1.
What is the InChIKey of N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is DTXQIQYNMDDACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N3O3S/c1-2-17-33(31,32)29-15-13-28(14-16-29)22(11-5-3-4-6-12-22)18-27-21(30)19-7-9-20(10-8-19)23(24,25)26/h7-10H,2-6,11-18H2,1H3,(H,27,30).
What are the key properties of N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide?
N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 489.60 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 54764427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).