3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C25H29ClF2N4O4S — CID 67342581

IUPAC3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCC(F)(F)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H29ClF2N4O4S/c1-37(35,36)20-15-21(30-24(34)18-3-2-4-19(26)14-18)23(29-16-20)32-9-5-17(6-10-32)13-22(33)31-11-7-25(27,28)8-12-31/h2-4,14-17H,5-13H2,1H3,(H,30,34)
InChIKeyKTOYTRIRUBVNEY-UHFFFAOYSA-N
MW555.05 g/mol
LogP4.26
Rot. Bonds6

About 3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67342581) has the molecular formula C25H29ClF2N4O4S and a molecular weight of 555.05 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67342581
Molecular FormulaC25H29ClF2N4O4S
Molecular Weight555.05 g/mol
Exact Mass554.16
IUPAC Name3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCC(F)(F)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H29ClF2N4O4S/c1-37(35,36)20-15-21(30-24(34)18-3-2-4-19(26)14-18)23(29-16-20)32-9-5-17(6-10-32)13-22(33)31-11-7-25(27,28)8-12-31/h2-4,14-17H,5-13H2,1H3,(H,30,34)
InChIKeyKTOYTRIRUBVNEY-UHFFFAOYSA-N
XLogP4.26
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.05
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67342581) is 3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCC(F)(F)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is KTOYTRIRUBVNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N4O4S/c1-37(35,36)20-15-21(30-24(34)18-3-2-4-19(26)14-18)23(29-16-20)32-9-5-17(6-10-32)13-22(33)31-11-7-25(27,28)8-12-31/h2-4,14-17H,5-13H2,1H3,(H,30,34).
What are the key properties of 3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 555.05 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67342581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).