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

C20H23ClF3N3OS — CID 118303004

IUPAC2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
SMILESCCCc1ncc(C(CNC(=O)c2c(F)cccc2Cl)N2CCC(F)(F)CC2)s1
InChIInChI=1S/C20H23ClF3N3OS/c1-2-4-17-25-12-16(29-17)15(27-9-7-20(23,24)8-10-27)11-26-19(28)18-13(21)5-3-6-14(18)22/h3,5-6,12,15H,2,4,7-11H2,1H3,(H,26,28)
InChIKeySVCFKSYKEMMQRG-UHFFFAOYSA-N
MW445.94 g/mol
LogP5.09
Rot. Bonds7

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

2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide (PubChem CID 118303004) has the molecular formula C20H23ClF3N3OS and a molecular weight of 445.94 g/mol. Its IUPAC name is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
PubChem CID118303004
Molecular FormulaC20H23ClF3N3OS
Molecular Weight445.94 g/mol
Exact Mass445.12
IUPAC Name2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
SMILESCCCc1ncc(C(CNC(=O)c2c(F)cccc2Cl)N2CCC(F)(F)CC2)s1
InChIInChI=1S/C20H23ClF3N3OS/c1-2-4-17-25-12-16(29-17)15(27-9-7-20(23,24)8-10-27)11-26-19(28)18-13(21)5-3-6-14(18)22/h3,5-6,12,15H,2,4,7-11H2,1H3,(H,26,28)
InChIKeySVCFKSYKEMMQRG-UHFFFAOYSA-N
XLogP5.09
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.94
LogP ≤ 55.09
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-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide (CID 118303004) is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-propyl-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-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide is CCCc1ncc(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-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
The InChIKey is SVCFKSYKEMMQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3OS/c1-2-4-17-25-12-16(29-17)15(27-9-7-20(23,24)8-10-27)11-26-19(28)18-13(21)5-3-6-14(18)22/h3,5-6,12,15H,2,4,7-11H2,1H3,(H,26,28).
What are the key properties of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide has a molecular weight of 445.94 g/mol, XLogP of 5.09, 7 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-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide is sourced from PubChem (CID 118303004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).