2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide

C20H24Cl2N4O — CID 86716041

IUPAC2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide
SMILESCc1ncc(C(CNC(=O)c2cccc(Cl)c2Cl)N2CCCC(C)C2)cn1
InChIInChI=1S/C20H24Cl2N4O/c1-13-5-4-8-26(12-13)18(15-9-23-14(2)24-10-15)11-25-20(27)16-6-3-7-17(21)19(16)22/h3,6-7,9-10,13,18H,4-5,8,11-12H2,1-2H3,(H,25,27)
InChIKeySRYFAAODYUIKSL-UHFFFAOYSA-N
MW407.35 g/mol
LogP4.29
Rot. Bonds5

About 2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide

2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide (PubChem CID 86716041) has the molecular formula C20H24Cl2N4O and a molecular weight of 407.35 g/mol. Its IUPAC name is 2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide
PubChem CID86716041
Molecular FormulaC20H24Cl2N4O
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Name2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide
SMILESCc1ncc(C(CNC(=O)c2cccc(Cl)c2Cl)N2CCCC(C)C2)cn1
InChIInChI=1S/C20H24Cl2N4O/c1-13-5-4-8-26(12-13)18(15-9-23-14(2)24-10-15)11-25-20(27)16-6-3-7-17(21)19(16)22/h3,6-7,9-10,13,18H,4-5,8,11-12H2,1-2H3,(H,25,27)
InChIKeySRYFAAODYUIKSL-UHFFFAOYSA-N
XLogP4.29
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide (CID 86716041) is 2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide is Cc1ncc(C(CNC(=O)c2cccc(Cl)c2Cl)N2CCCC(C)C2)cn1.
What is the InChIKey of 2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide?
The InChIKey is SRYFAAODYUIKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O/c1-13-5-4-8-26(12-13)18(15-9-23-14(2)24-10-15)11-25-20(27)16-6-3-7-17(21)19(16)22/h3,6-7,9-10,13,18H,4-5,8,11-12H2,1-2H3,(H,25,27).
What are the key properties of 2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide?
2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide has a molecular weight of 407.35 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2-(3-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide is sourced from PubChem (CID 86716041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).