5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide

C22H23Cl2FN2OS — CID 118120790

IUPAC5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2CCC(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H23Cl2FN2OS/c23-15-8-16(24)10-18(9-15)29-17-3-5-27(6-4-17)12-14-7-21(25)20(22(26)28)11-19(14)13-1-2-13/h7-11,13,17H,1-6,12H2,(H2,26,28)
InChIKeyXXYUPEAYWNMJAB-UHFFFAOYSA-N
MW453.41 g/mol
LogP5.87
Rot. Bonds6

About 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide

5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide (PubChem CID 118120790) has the molecular formula C22H23Cl2FN2OS and a molecular weight of 453.41 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide
PubChem CID118120790
Molecular FormulaC22H23Cl2FN2OS
Molecular Weight453.41 g/mol
Exact Mass452.09
IUPAC Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2CCC(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H23Cl2FN2OS/c23-15-8-16(24)10-18(9-15)29-17-3-5-27(6-4-17)12-14-7-21(25)20(22(26)28)11-19(14)13-1-2-13/h7-11,13,17H,1-6,12H2,(H2,26,28)
InChIKeyXXYUPEAYWNMJAB-UHFFFAOYSA-N
XLogP5.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120677
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120698
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120742
Synthesis of 5-cyclopropyl-4-((4-(3,5-dichlorobenzyl)piperazin-1-yl)methyl)-2-fluoro-N-(methylsulfonyl)benzamide, trifluoroacetic acid salt
CID 118120748
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118110587
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118110659
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353549
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118353562
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353569
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118353834
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118354221
4-[[4-(3-Chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
CID 118359657

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide (CID 118120790) is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide is NC(=O)c1cc(C2CC2)c(CN2CCC(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide?
The InChIKey is XXYUPEAYWNMJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2OS/c23-15-8-16(24)10-18(9-15)29-17-3-5-27(6-4-17)12-14-7-21(25)20(22(26)28)11-19(14)13-1-2-13/h7-11,13,17H,1-6,12H2,(H2,26,28).
What are the key properties of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide?
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide has a molecular weight of 453.41 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 118120790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).