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

C17H17ClF3N3OS — CID 118289540

IUPAC2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1cscn1)N1CCC(F)(F)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C17H17ClF3N3OS/c18-11-2-1-3-12(19)15(11)16(25)22-8-14(13-9-26-10-23-13)24-6-4-17(20,21)5-7-24/h1-3,9-10,14H,4-8H2,(H,22,25)
InChIKeyNVALTBFJWZWEHY-UHFFFAOYSA-N
MW403.86 g/mol
LogP4.14
Rot. Bonds5

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

2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide (PubChem CID 118289540) has the molecular formula C17H17ClF3N3OS and a molecular weight of 403.86 g/mol. Its IUPAC name is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide
PubChem CID118289540
Molecular FormulaC17H17ClF3N3OS
Molecular Weight403.86 g/mol
Exact Mass403.07
IUPAC Name2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1cscn1)N1CCC(F)(F)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C17H17ClF3N3OS/c18-11-2-1-3-12(19)15(11)16(25)22-8-14(13-9-26-10-23-13)24-6-4-17(20,21)5-7-24/h1-3,9-10,14H,4-8H2,(H,22,25)
InChIKeyNVALTBFJWZWEHY-UHFFFAOYSA-N
XLogP4.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.14
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-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide (CID 118289540) is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide is O=C(NCC(c1cscn1)N1CCC(F)(F)CC1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide?
The InChIKey is NVALTBFJWZWEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3OS/c18-11-2-1-3-12(19)15(11)16(25)22-8-14(13-9-26-10-23-13)24-6-4-17(20,21)5-7-24/h1-3,9-10,14H,4-8H2,(H,22,25).
What are the key properties of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide?
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide has a molecular weight of 403.86 g/mol, XLogP of 4.14, 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-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide is sourced from PubChem (CID 118289540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).