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

C27H28ClFN4O4S — CID 67342122

IUPAC3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NCc3cccc(F)c3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H28ClFN4O4S/c1-38(36,37)23-15-24(32-27(35)20-5-3-6-21(28)14-20)26(31-17-23)33-10-8-18(9-11-33)13-25(34)30-16-19-4-2-7-22(29)12-19/h2-7,12,14-15,17-18H,8-11,13,16H2,1H3,(H,30,34)(H,32,35)
InChIKeyXGKGJQVOQXRIOK-UHFFFAOYSA-N
MW559.06 g/mol
LogP4.45
Rot. Bonds8

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

3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67342122) has the molecular formula C27H28ClFN4O4S and a molecular weight of 559.06 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67342122
Molecular FormulaC27H28ClFN4O4S
Molecular Weight559.06 g/mol
Exact Mass558.15
IUPAC Name3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NCc3cccc(F)c3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H28ClFN4O4S/c1-38(36,37)23-15-24(32-27(35)20-5-3-6-21(28)14-20)26(31-17-23)33-10-8-18(9-11-33)13-25(34)30-16-19-4-2-7-22(29)12-19/h2-7,12,14-15,17-18H,8-11,13,16H2,1H3,(H,30,34)(H,32,35)
InChIKeyXGKGJQVOQXRIOK-UHFFFAOYSA-N
XLogP4.45
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.06
LogP ≤ 54.45
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-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67342122) is 3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)NCc3cccc(F)c3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is XGKGJQVOQXRIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O4S/c1-38(36,37)23-15-24(32-27(35)20-5-3-6-21(28)14-20)26(31-17-23)33-10-8-18(9-11-33)13-25(34)30-16-19-4-2-7-22(29)12-19/h2-7,12,14-15,17-18H,8-11,13,16H2,1H3,(H,30,34)(H,32,35).
What are the key properties of 3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 559.06 g/mol, XLogP of 4.45, 8 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-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67342122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).