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

C24H28ClFN2O4S — CID 118110695

IUPAC4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCc1ccc(CN2CCCC(Oc3cc(F)c(C(=O)NS(C)(=O)=O)cc3C3CC3)C2)c(Cl)c1
InChIInChI=1S/C24H28ClFN2O4S/c1-15-5-6-17(21(25)10-15)13-28-9-3-4-18(14-28)32-23-12-22(26)20(11-19(23)16-7-8-16)24(29)27-33(2,30)31/h5-6,10-12,16,18H,3-4,7-9,13-14H2,1-2H3,(H,27,29)
InChIKeyXZGCZUMRJHFZPF-UHFFFAOYSA-N
MW495.02 g/mol
LogP4.40
Rot. Bonds7

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

4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110695) has the molecular formula C24H28ClFN2O4S and a molecular weight of 495.02 g/mol. Its IUPAC name is 4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110695
Molecular FormulaC24H28ClFN2O4S
Molecular Weight495.02 g/mol
Exact Mass494.14
IUPAC Name4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCc1ccc(CN2CCCC(Oc3cc(F)c(C(=O)NS(C)(=O)=O)cc3C3CC3)C2)c(Cl)c1
InChIInChI=1S/C24H28ClFN2O4S/c1-15-5-6-17(21(25)10-15)13-28-9-3-4-18(14-28)32-23-12-22(26)20(11-19(23)16-7-8-16)24(29)27-33(2,30)31/h5-6,10-12,16,18H,3-4,7-9,13-14H2,1-2H3,(H,27,29)
InChIKeyXZGCZUMRJHFZPF-UHFFFAOYSA-N
XLogP4.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.40
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-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118110695) is 4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is Cc1ccc(CN2CCCC(Oc3cc(F)c(C(=O)NS(C)(=O)=O)cc3C3CC3)C2)c(Cl)c1.
What is the InChIKey of 4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is XZGCZUMRJHFZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O4S/c1-15-5-6-17(21(25)10-15)13-28-9-3-4-18(14-28)32-23-12-22(26)20(11-19(23)16-7-8-16)24(29)27-33(2,30)31/h5-6,10-12,16,18H,3-4,7-9,13-14H2,1-2H3,(H,27,29).
What are the key properties of 4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 495.02 g/mol, XLogP of 4.40, 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-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).