2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide

C18H19ClF3N3OS — CID 118289469

IUPAC2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
SMILESCc1ncc(C(CNC(=O)c2c(F)cccc2Cl)N2CCC(F)(F)CC2)s1
InChIInChI=1S/C18H19ClF3N3OS/c1-11-23-10-15(27-11)14(25-7-5-18(21,22)6-8-25)9-24-17(26)16-12(19)3-2-4-13(16)20/h2-4,10,14H,5-9H2,1H3,(H,24,26)
InChIKeyLRDVAEZDFOXPLC-UHFFFAOYSA-N
MW417.88 g/mol
LogP4.45
Rot. Bonds5

About 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide

2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide (PubChem CID 118289469) has the molecular formula C18H19ClF3N3OS and a molecular weight of 417.88 g/mol. Its IUPAC name is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
PubChem CID118289469
Molecular FormulaC18H19ClF3N3OS
Molecular Weight417.88 g/mol
Exact Mass417.09
IUPAC Name2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
SMILESCc1ncc(C(CNC(=O)c2c(F)cccc2Cl)N2CCC(F)(F)CC2)s1
InChIInChI=1S/C18H19ClF3N3OS/c1-11-23-10-15(27-11)14(25-7-5-18(21,22)6-8-25)9-24-17(26)16-12(19)3-2-4-13(16)20/h2-4,10,14H,5-9H2,1H3,(H,24,26)
InChIKeyLRDVAEZDFOXPLC-UHFFFAOYSA-N
XLogP4.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide (CID 118289469) is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide is Cc1ncc(C(CNC(=O)c2c(F)cccc2Cl)N2CCC(F)(F)CC2)s1.
What is the InChIKey of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
The InChIKey is LRDVAEZDFOXPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3OS/c1-11-23-10-15(27-11)14(25-7-5-18(21,22)6-8-25)9-24-17(26)16-12(19)3-2-4-13(16)20/h2-4,10,14H,5-9H2,1H3,(H,24,26).
What are the key properties of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide has a molecular weight of 417.88 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide is sourced from PubChem (CID 118289469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).