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

C25H29ClF2N4O4S — CID 67323172

IUPAC3-chloro-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCCC(F)(F)C3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H29ClF2N4O4S/c1-37(35,36)20-14-21(30-24(34)18-4-2-5-19(26)13-18)23(29-15-20)31-10-6-17(7-11-31)12-22(33)32-9-3-8-25(27,28)16-32/h2,4-5,13-15,17H,3,6-12,16H2,1H3,(H,30,34)
InChIKeyMVYKBCNZVQMJFY-UHFFFAOYSA-N
MW555.05 g/mol
LogP4.26
Rot. Bonds6

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

3-chloro-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67323172) has the molecular formula C25H29ClF2N4O4S and a molecular weight of 555.05 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67323172
Molecular FormulaC25H29ClF2N4O4S
Molecular Weight555.05 g/mol
Exact Mass554.16
IUPAC Name3-chloro-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCCC(F)(F)C3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H29ClF2N4O4S/c1-37(35,36)20-14-21(30-24(34)18-4-2-5-19(26)13-18)23(29-15-20)31-10-6-17(7-11-31)12-22(33)32-9-3-8-25(27,28)16-32/h2,4-5,13-15,17H,3,6-12,16H2,1H3,(H,30,34)
InChIKeyMVYKBCNZVQMJFY-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-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67323172) is 3-chloro-N-[2-[4-[2-(3,3-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-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCCC(F)(F)C3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is MVYKBCNZVQMJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N4O4S/c1-37(35,36)20-14-21(30-24(34)18-4-2-5-19(26)13-18)23(29-15-20)31-10-6-17(7-11-31)12-22(33)32-9-3-8-25(27,28)16-32/h2,4-5,13-15,17H,3,6-12,16H2,1H3,(H,30,34).
What are the key properties of 3-chloro-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-(3,3-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-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67323172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).