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

C24H27ClF2N2O4S — CID 118110929

IUPAC4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C24H27ClF2N2O4S/c1-34(31,32)28-24(30)21-11-20(17-2-3-17)23(12-22(21)27)33-14-15-4-6-29(7-5-15)13-16-8-18(25)10-19(26)9-16/h8-12,15,17H,2-7,13-14H2,1H3,(H,28,30)
InChIKeyAOTZMAHOBVGVQU-UHFFFAOYSA-N
MW513.01 g/mol
LogP4.48
Rot. Bonds8

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

4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110929) has the molecular formula C24H27ClF2N2O4S and a molecular weight of 513.01 g/mol. Its IUPAC name is 4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110929
Molecular FormulaC24H27ClF2N2O4S
Molecular Weight513.01 g/mol
Exact Mass512.13
IUPAC Name4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C24H27ClF2N2O4S/c1-34(31,32)28-24(30)21-11-20(17-2-3-17)23(12-22(21)27)33-14-15-4-6-29(7-5-15)13-16-8-18(25)10-19(26)9-16/h8-12,15,17H,2-7,13-14H2,1H3,(H,28,30)
InChIKeyAOTZMAHOBVGVQU-UHFFFAOYSA-N
XLogP4.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.01
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118110929) is 4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of 4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is AOTZMAHOBVGVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N2O4S/c1-34(31,32)28-24(30)21-11-20(17-2-3-17)23(12-22(21)27)33-14-15-4-6-29(7-5-15)13-16-8-18(25)10-19(26)9-16/h8-12,15,17H,2-7,13-14H2,1H3,(H,28,30).
What are the key properties of 4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 513.01 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).