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

C24H28ClFN2O4S — CID 118120539

IUPAC4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(Cl)cc3)CC2)cc1F
InChIInChI=1S/C24H28ClFN2O4S/c1-33(30,31)27-24(29)21-12-20(18-4-5-18)23(13-22(21)26)32-15-17-8-10-28(11-9-17)14-16-2-6-19(25)7-3-16/h2-3,6-7,12-13,17-18H,4-5,8-11,14-15H2,1H3,(H,27,29)
InChIKeyDKLFTDOPHVNBBI-UHFFFAOYSA-N
MW495.02 g/mol
LogP4.34
Rot. Bonds8

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

4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118120539) has the molecular formula C24H28ClFN2O4S and a molecular weight of 495.02 g/mol. Its IUPAC name is 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118120539
Molecular FormulaC24H28ClFN2O4S
Molecular Weight495.02 g/mol
Exact Mass494.14
IUPAC Name4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(Cl)cc3)CC2)cc1F
InChIInChI=1S/C24H28ClFN2O4S/c1-33(30,31)27-24(29)21-12-20(18-4-5-18)23(13-22(21)26)32-15-17-8-10-28(11-9-17)14-16-2-6-19(25)7-3-16/h2-3,6-7,12-13,17-18H,4-5,8-11,14-15H2,1H3,(H,27,29)
InChIKeyDKLFTDOPHVNBBI-UHFFFAOYSA-N
XLogP4.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118120539) is 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(Cl)cc3)CC2)cc1F.
What is the InChIKey of 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is DKLFTDOPHVNBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O4S/c1-33(30,31)27-24(29)21-12-20(18-4-5-18)23(13-22(21)26)32-15-17-8-10-28(11-9-17)14-16-2-6-19(25)7-3-16/h2-3,6-7,12-13,17-18H,4-5,8-11,14-15H2,1H3,(H,27,29).
What are the key properties of 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 495.02 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118120539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).