3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide

C22H30ClF4N3O3S — CID 154337816

IUPAC3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)c(Cl)c3F)CCCCC2)CC1
InChIInChI=1S/C22H30ClF4N3O3S/c1-2-14-34(32,33)30-12-10-29(11-13-30)21(8-4-3-5-9-21)15-28-20(31)16-6-7-17(22(25,26)27)18(23)19(16)24/h6-7H,2-5,8-15H2,1H3,(H,28,31)
InChIKeyKKVDJUHCSYGDOJ-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.29
Rot. Bonds7

About 3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide

3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 154337816) has the molecular formula C22H30ClF4N3O3S and a molecular weight of 528.01 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID154337816
Molecular FormulaC22H30ClF4N3O3S
Molecular Weight528.01 g/mol
Exact Mass527.16
IUPAC Name3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)c(Cl)c3F)CCCCC2)CC1
InChIInChI=1S/C22H30ClF4N3O3S/c1-2-14-34(32,33)30-12-10-29(11-13-30)21(8-4-3-5-9-21)15-28-20(31)16-6-7-17(22(25,26)27)18(23)19(16)24/h6-7H,2-5,8-15H2,1H3,(H,28,31)
InChIKeyKKVDJUHCSYGDOJ-UHFFFAOYSA-N
XLogP4.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide (CID 154337816) is 3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)c(Cl)c3F)CCCCC2)CC1.
What is the InChIKey of 3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is KKVDJUHCSYGDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClF4N3O3S/c1-2-14-34(32,33)30-12-10-29(11-13-30)21(8-4-3-5-9-21)15-28-20(31)16-6-7-17(22(25,26)27)18(23)19(16)24/h6-7H,2-5,8-15H2,1H3,(H,28,31).
What are the key properties of 3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 528.01 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 154337816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).