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

C18H16ClF6N3OS — CID 118289526

IUPAC2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1scnc1C(F)(F)F)N1CCC(F)(F)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C18H16ClF6N3OS/c19-10-2-1-3-11(20)13(10)16(29)26-8-12(28-6-4-17(21,22)5-7-28)14-15(18(23,24)25)27-9-30-14/h1-3,9,12H,4-8H2,(H,26,29)
InChIKeyMKTZGJGZMMHDGC-UHFFFAOYSA-N
MW471.85 g/mol
LogP5.16
Rot. Bonds5

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

2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide (PubChem CID 118289526) has the molecular formula C18H16ClF6N3OS and a molecular weight of 471.85 g/mol. Its IUPAC name is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
PubChem CID118289526
Molecular FormulaC18H16ClF6N3OS
Molecular Weight471.85 g/mol
Exact Mass471.06
IUPAC Name2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1scnc1C(F)(F)F)N1CCC(F)(F)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C18H16ClF6N3OS/c19-10-2-1-3-11(20)13(10)16(29)26-8-12(28-6-4-17(21,22)5-7-28)14-15(18(23,24)25)27-9-30-14/h1-3,9,12H,4-8H2,(H,26,29)
InChIKeyMKTZGJGZMMHDGC-UHFFFAOYSA-N
XLogP5.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.85
LogP ≤ 55.16
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-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide (CID 118289526) is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide is O=C(NCC(c1scnc1C(F)(F)F)N1CCC(F)(F)CC1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?
The InChIKey is MKTZGJGZMMHDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF6N3OS/c19-10-2-1-3-11(20)13(10)16(29)26-8-12(28-6-4-17(21,22)5-7-28)14-15(18(23,24)25)27-9-30-14/h1-3,9,12H,4-8H2,(H,26,29).
What are the key properties of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide has a molecular weight of 471.85 g/mol, XLogP of 5.16, 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-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide is sourced from PubChem (CID 118289526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).