4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C23H25ClF2N2O4S — CID 126715172

IUPAC4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(F)cc3Cl)CC2)cc1F
InChIInChI=1S/C23H25ClF2N2O4S/c1-33(30,31)27-23(29)19-12-18(14-2-3-14)15(10-21(19)26)13-28-8-6-17(7-9-28)32-22-5-4-16(25)11-20(22)24/h4-5,10-12,14,17H,2-3,6-9,13H2,1H3,(H,27,29)
InChIKeyZJWOJRMCJDOAHI-UHFFFAOYSA-N
MW498.98 g/mol
LogP4.23
Rot. Bonds7

About 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 126715172) has the molecular formula C23H25ClF2N2O4S and a molecular weight of 498.98 g/mol. Its IUPAC name is 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID126715172
Molecular FormulaC23H25ClF2N2O4S
Molecular Weight498.98 g/mol
Exact Mass498.12
IUPAC Name4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(F)cc3Cl)CC2)cc1F
InChIInChI=1S/C23H25ClF2N2O4S/c1-33(30,31)27-23(29)19-12-18(14-2-3-14)15(10-21(19)26)13-28-8-6-17(7-9-28)32-22-5-4-16(25)11-20(22)24/h4-5,10-12,14,17H,2-3,6-9,13H2,1H3,(H,27,29)
InChIKeyZJWOJRMCJDOAHI-UHFFFAOYSA-N
XLogP4.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.98
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 126715172) is 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(F)cc3Cl)CC2)cc1F.
What is the InChIKey of 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is ZJWOJRMCJDOAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N2O4S/c1-33(30,31)27-23(29)19-12-18(14-2-3-14)15(10-21(19)26)13-28-8-6-17(7-9-28)32-22-5-4-16(25)11-20(22)24/h4-5,10-12,14,17H,2-3,6-9,13H2,1H3,(H,27,29).
What are the key properties of 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 498.98 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 126715172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).