4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C23H23ClF4N2O4S — CID 118110574

IUPAC4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CN(Cc3ccc(F)cc3Cl)CC(F)(F)C2)cc1F
InChIInChI=1S/C23H23ClF4N2O4S/c1-35(32,33)29-22(31)18-7-17(13-2-3-13)21(8-20(18)26)34-16-9-23(27,28)12-30(11-16)10-14-4-5-15(25)6-19(14)24/h4-8,13,16H,2-3,9-12H2,1H3,(H,29,31)
InChIKeyMKTFWIFFQBKEFV-UHFFFAOYSA-N
MW534.96 g/mol
LogP4.47
Rot. Bonds7

About 4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110574) has the molecular formula C23H23ClF4N2O4S and a molecular weight of 534.96 g/mol. Its IUPAC name is 4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110574
Molecular FormulaC23H23ClF4N2O4S
Molecular Weight534.96 g/mol
Exact Mass534.10
IUPAC Name4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CN(Cc3ccc(F)cc3Cl)CC(F)(F)C2)cc1F
InChIInChI=1S/C23H23ClF4N2O4S/c1-35(32,33)29-22(31)18-7-17(13-2-3-13)21(8-20(18)26)34-16-9-23(27,28)12-30(11-16)10-14-4-5-15(25)6-19(14)24/h4-8,13,16H,2-3,9-12H2,1H3,(H,29,31)
InChIKeyMKTFWIFFQBKEFV-UHFFFAOYSA-N
XLogP4.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.96
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118110574) is 4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CN(Cc3ccc(F)cc3Cl)CC(F)(F)C2)cc1F.
What is the InChIKey of 4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is MKTFWIFFQBKEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N2O4S/c1-35(32,33)29-22(31)18-7-17(13-2-3-13)21(8-20(18)26)34-16-9-23(27,28)12-30(11-16)10-14-4-5-15(25)6-19(14)24/h4-8,13,16H,2-3,9-12H2,1H3,(H,29,31).
What are the key properties of 4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 534.96 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).