5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide

C25H32FN3O5S — CID 118120747

IUPAC5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide
SMILESCOc1cccc(CN2CCC(C)(COc3cc(F)c(C(=O)NS(C)(=O)=O)cc3C3CC3)CC2)n1
InChIInChI=1S/C25H32FN3O5S/c1-25(9-11-29(12-10-25)15-18-5-4-6-23(27-18)33-2)16-34-22-14-21(26)20(13-19(22)17-7-8-17)24(30)28-35(3,31)32/h4-6,13-14,17H,7-12,15-16H2,1-3H3,(H,28,30)
InChIKeyBCBGJDDANSCJBL-UHFFFAOYSA-N
MW505.61 g/mol
LogP3.48
Rot. Bonds9

About 5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide

5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide (PubChem CID 118120747) has the molecular formula C25H32FN3O5S and a molecular weight of 505.61 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide
PubChem CID118120747
Molecular FormulaC25H32FN3O5S
Molecular Weight505.61 g/mol
Exact Mass505.20
IUPAC Name5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide
SMILESCOc1cccc(CN2CCC(C)(COc3cc(F)c(C(=O)NS(C)(=O)=O)cc3C3CC3)CC2)n1
InChIInChI=1S/C25H32FN3O5S/c1-25(9-11-29(12-10-25)15-18-5-4-6-23(27-18)33-2)16-34-22-14-21(26)20(13-19(22)17-7-8-17)24(30)28-35(3,31)32/h4-6,13-14,17H,7-12,15-16H2,1-3H3,(H,28,30)
InChIKeyBCBGJDDANSCJBL-UHFFFAOYSA-N
XLogP3.48
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide (CID 118120747) is 5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide is COc1cccc(CN2CCC(C)(COc3cc(F)c(C(=O)NS(C)(=O)=O)cc3C3CC3)CC2)n1.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide?
The InChIKey is BCBGJDDANSCJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O5S/c1-25(9-11-29(12-10-25)15-18-5-4-6-23(27-18)33-2)16-34-22-14-21(26)20(13-19(22)17-7-8-17)24(30)28-35(3,31)32/h4-6,13-14,17H,7-12,15-16H2,1-3H3,(H,28,30).
What are the key properties of 5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide?
5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide has a molecular weight of 505.61 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-4-[[1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpiperidin-4-yl]methoxy]-N-methylsulfonylbenzamide is sourced from PubChem (CID 118120747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).