5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

C24H27Cl2FN2O4S — CID 118110671

IUPAC5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C24H27Cl2FN2O4S/c1-34(31,32)28-24(30)19-11-18(17-3-4-17)23(12-22(19)27)33-14-15-6-8-29(9-7-15)13-16-2-5-20(25)21(26)10-16/h2,5,10-12,15,17H,3-4,6-9,13-14H2,1H3,(H,28,30)
InChIKeyWFIDFECCLBIDBW-UHFFFAOYSA-N
MW529.46 g/mol
LogP4.99
Rot. Bonds8

About 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110671) has the molecular formula C24H27Cl2FN2O4S and a molecular weight of 529.46 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110671
Molecular FormulaC24H27Cl2FN2O4S
Molecular Weight529.46 g/mol
Exact Mass528.11
IUPAC Name5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C24H27Cl2FN2O4S/c1-34(31,32)28-24(30)19-11-18(17-3-4-17)23(12-22(19)27)33-14-15-6-8-29(9-7-15)13-16-2-5-20(25)21(26)10-16/h2,5,10-12,15,17H,3-4,6-9,13-14H2,1H3,(H,28,30)
InChIKeyWFIDFECCLBIDBW-UHFFFAOYSA-N
XLogP4.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (CID 118110671) is 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is WFIDFECCLBIDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN2O4S/c1-34(31,32)28-24(30)19-11-18(17-3-4-17)23(12-22(19)27)33-14-15-6-8-29(9-7-15)13-16-2-5-20(25)21(26)10-16/h2,5,10-12,15,17H,3-4,6-9,13-14H2,1H3,(H,28,30).
What are the key properties of 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 529.46 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).