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

C23H25Cl2FN2O4S — CID 118110875

IUPAC5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)cc1F
InChIInChI=1S/C23H25Cl2FN2O4S/c1-33(30,31)27-23(29)18-10-17(15-5-6-15)22(11-21(18)26)32-16-3-2-8-28(13-16)12-14-4-7-19(24)20(25)9-14/h4,7,9-11,15-16H,2-3,5-6,8,12-13H2,1H3,(H,27,29)
InChIKeySOYDVTHEUGZZEM-UHFFFAOYSA-N
MW515.43 g/mol
LogP4.74
Rot. Bonds7

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

5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110875) has the molecular formula C23H25Cl2FN2O4S and a molecular weight of 515.43 g/mol. Its IUPAC name is 5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110875
Molecular FormulaC23H25Cl2FN2O4S
Molecular Weight515.43 g/mol
Exact Mass514.09
IUPAC Name5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)cc1F
InChIInChI=1S/C23H25Cl2FN2O4S/c1-33(30,31)27-23(29)18-10-17(15-5-6-15)22(11-21(18)26)32-16-3-2-8-28(13-16)12-14-4-7-19(24)20(25)9-14/h4,7,9-11,15-16H,2-3,5-6,8,12-13H2,1H3,(H,27,29)
InChIKeySOYDVTHEUGZZEM-UHFFFAOYSA-N
XLogP4.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.43
LogP ≤ 54.74
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-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide (CID 118110875) is 5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is SOYDVTHEUGZZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN2O4S/c1-33(30,31)27-23(29)18-10-17(15-5-6-15)22(11-21(18)26)32-16-3-2-8-28(13-16)12-14-4-7-19(24)20(25)9-14/h4,7,9-11,15-16H,2-3,5-6,8,12-13H2,1H3,(H,27,29).
What are the key properties of 5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 515.43 g/mol, XLogP of 4.74, 7 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-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).