4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C25H30ClFN2O4S — CID 118110757

IUPAC4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCC(c1cccc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C25H30ClFN2O4S/c1-16(19-4-3-5-20(26)12-19)29-10-8-17(9-11-29)15-33-24-14-23(27)22(13-21(24)18-6-7-18)25(30)28-34(2,31)32/h3-5,12-14,16-18H,6-11,15H2,1-2H3,(H,28,30)
InChIKeySJCKDZDWCFXPHT-UHFFFAOYSA-N
MW509.04 g/mol
LogP4.90
Rot. Bonds8

About 4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110757) has the molecular formula C25H30ClFN2O4S and a molecular weight of 509.04 g/mol. Its IUPAC name is 4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110757
Molecular FormulaC25H30ClFN2O4S
Molecular Weight509.04 g/mol
Exact Mass508.16
IUPAC Name4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCC(c1cccc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C25H30ClFN2O4S/c1-16(19-4-3-5-20(26)12-19)29-10-8-17(9-11-29)15-33-24-14-23(27)22(13-21(24)18-6-7-18)25(30)28-34(2,31)32/h3-5,12-14,16-18H,6-11,15H2,1-2H3,(H,28,30)
InChIKeySJCKDZDWCFXPHT-UHFFFAOYSA-N
XLogP4.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.04
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118110757) is 4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CC(c1cccc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1.
What is the InChIKey of 4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is SJCKDZDWCFXPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O4S/c1-16(19-4-3-5-20(26)12-19)29-10-8-17(9-11-29)15-33-24-14-23(27)22(13-21(24)18-6-7-18)25(30)28-34(2,31)32/h3-5,12-14,16-18H,6-11,15H2,1-2H3,(H,28,30).
What are the key properties of 4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 509.04 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).