2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide

C22H23F2N5O3S — CID 59529791

IUPAC2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3c(F)cccc3F)c3ccccn3)CC2)c1
InChIInChI=1S/C22H23F2N5O3S/c1-28-13-19(26-14-28)33(31,32)29-11-8-15(9-12-29)21(18-7-2-3-10-25-18)27-22(30)20-16(23)5-4-6-17(20)24/h2-7,10,13-15,21H,8-9,11-12H2,1H3,(H,27,30)
InChIKeyTXYZZTBKGFQVEC-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.67
Rot. Bonds6

About 2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide

2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide (PubChem CID 59529791) has the molecular formula C22H23F2N5O3S and a molecular weight of 475.52 g/mol. Its IUPAC name is 2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide
PubChem CID59529791
Molecular FormulaC22H23F2N5O3S
Molecular Weight475.52 g/mol
Exact Mass475.15
IUPAC Name2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3c(F)cccc3F)c3ccccn3)CC2)c1
InChIInChI=1S/C22H23F2N5O3S/c1-28-13-19(26-14-28)33(31,32)29-11-8-15(9-12-29)21(18-7-2-3-10-25-18)27-22(30)20-16(23)5-4-6-17(20)24/h2-7,10,13-15,21H,8-9,11-12H2,1H3,(H,27,30)
InChIKeyTXYZZTBKGFQVEC-UHFFFAOYSA-N
XLogP2.67
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide (CID 59529791) is 2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide is Cn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3c(F)cccc3F)c3ccccn3)CC2)c1.
What is the InChIKey of 2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide?
The InChIKey is TXYZZTBKGFQVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3S/c1-28-13-19(26-14-28)33(31,32)29-11-8-15(9-12-29)21(18-7-2-3-10-25-18)27-22(30)20-16(23)5-4-6-17(20)24/h2-7,10,13-15,21H,8-9,11-12H2,1H3,(H,27,30).
What are the key properties of 2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide?
2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide has a molecular weight of 475.52 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide is sourced from PubChem (CID 59529791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).