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

C28H30ClFN4O4S — CID 67340367

IUPAC3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NCCc3ccc(F)cc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C28H30ClFN4O4S/c1-39(37,38)24-17-25(33-28(36)21-3-2-4-22(29)16-21)27(32-18-24)34-13-10-20(11-14-34)15-26(35)31-12-9-19-5-7-23(30)8-6-19/h2-8,16-18,20H,9-15H2,1H3,(H,31,35)(H,33,36)
InChIKeyZUKGFGYJUHSRLJ-UHFFFAOYSA-N
MW573.09 g/mol
LogP4.50
Rot. Bonds9

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

3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67340367) has the molecular formula C28H30ClFN4O4S and a molecular weight of 573.09 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67340367
Molecular FormulaC28H30ClFN4O4S
Molecular Weight573.09 g/mol
Exact Mass572.17
IUPAC Name3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NCCc3ccc(F)cc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C28H30ClFN4O4S/c1-39(37,38)24-17-25(33-28(36)21-3-2-4-22(29)16-21)27(32-18-24)34-13-10-20(11-14-34)15-26(35)31-12-9-19-5-7-23(30)8-6-19/h2-8,16-18,20H,9-15H2,1H3,(H,31,35)(H,33,36)
InChIKeyZUKGFGYJUHSRLJ-UHFFFAOYSA-N
XLogP4.50
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.09
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67340367) is 3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)NCCc3ccc(F)cc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is ZUKGFGYJUHSRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O4S/c1-39(37,38)24-17-25(33-28(36)21-3-2-4-22(29)16-21)27(32-18-24)34-13-10-20(11-14-34)15-26(35)31-12-9-19-5-7-23(30)8-6-19/h2-8,16-18,20H,9-15H2,1H3,(H,31,35)(H,33,36).
What are the key properties of 3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 573.09 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67340367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).