2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide

C20H21Cl2F2N3O — CID 86716361

IUPAC2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide
SMILESCc1ncc(C(CNC(=O)c2cccc(Cl)c2Cl)C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C20H21Cl2F2N3O/c1-12-25-9-14(10-26-12)16(13-5-7-20(23,24)8-6-13)11-27-19(28)15-3-2-4-17(21)18(15)22/h2-4,9-10,13,16H,5-8,11H2,1H3,(H,27,28)
InChIKeyLFVFUUBRPMCKGZ-UHFFFAOYSA-N
MW428.31 g/mol
LogP5.43
Rot. Bonds5

About 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide

2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide (PubChem CID 86716361) has the molecular formula C20H21Cl2F2N3O and a molecular weight of 428.31 g/mol. Its IUPAC name is 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide
PubChem CID86716361
Molecular FormulaC20H21Cl2F2N3O
Molecular Weight428.31 g/mol
Exact Mass427.10
IUPAC Name2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide
SMILESCc1ncc(C(CNC(=O)c2cccc(Cl)c2Cl)C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C20H21Cl2F2N3O/c1-12-25-9-14(10-26-12)16(13-5-7-20(23,24)8-6-13)11-27-19(28)15-3-2-4-17(21)18(15)22/h2-4,9-10,13,16H,5-8,11H2,1H3,(H,27,28)
InChIKeyLFVFUUBRPMCKGZ-UHFFFAOYSA-N
XLogP5.43
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide (CID 86716361) is 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide is Cc1ncc(C(CNC(=O)c2cccc(Cl)c2Cl)C2CCC(F)(F)CC2)cn1.
What is the InChIKey of 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide?
The InChIKey is LFVFUUBRPMCKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F2N3O/c1-12-25-9-14(10-26-12)16(13-5-7-20(23,24)8-6-13)11-27-19(28)15-3-2-4-17(21)18(15)22/h2-4,9-10,13,16H,5-8,11H2,1H3,(H,27,28).
What are the key properties of 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide?
2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide has a molecular weight of 428.31 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2-(4,4-difluorocyclohexyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide is sourced from PubChem (CID 86716361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).