N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide

C20H30F3N3O2S — CID 70696190

IUPACN-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C20H30F3N3O2S/c1-29(27,28)24-18-7-5-16(6-8-18)9-10-25-11-13-26(14-12-25)19-4-2-3-17(15-19)20(21,22)23/h2-4,15-16,18,24H,5-14H2,1H3
InChIKeyWXOFSOBWUSNIIJ-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.33
Rot. Bonds6

About N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide

N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide (PubChem CID 70696190) has the molecular formula C20H30F3N3O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
PubChem CID70696190
Molecular FormulaC20H30F3N3O2S
Molecular Weight433.54 g/mol
Exact Mass433.20
IUPAC NameN-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C20H30F3N3O2S/c1-29(27,28)24-18-7-5-16(6-8-18)9-10-25-11-13-26(14-12-25)19-4-2-3-17(15-19)20(21,22)23/h2-4,15-16,18,24H,5-14H2,1H3
InChIKeyWXOFSOBWUSNIIJ-UHFFFAOYSA-N
XLogP3.33
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide (CID 70696190) is N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide?
The InChIKey is WXOFSOBWUSNIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O2S/c1-29(27,28)24-18-7-5-16(6-8-18)9-10-25-11-13-26(14-12-25)19-4-2-3-17(15-19)20(21,22)23/h2-4,15-16,18,24H,5-14H2,1H3.
What are the key properties of N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide?
N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide has a molecular weight of 433.54 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 70696190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).