2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide

C21H19ClF3N5OS — CID 118289491

IUPAC2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide
SMILESO=C(NCC(c1cncs1)N1CCC(F)(F)CC1)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIInChI=1S/C21H19ClF3N5OS/c22-16-2-1-13(19-27-8-14(23)9-28-19)7-15(16)20(31)29-10-17(18-11-26-12-32-18)30-5-3-21(24,25)4-6-30/h1-2,7-9,11-12,17H,3-6,10H2,(H,29,31)
InChIKeyIUCSNKDEXGPAHO-UHFFFAOYSA-N
MW481.93 g/mol
LogP4.59
Rot. Bonds6

About 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide

2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide (PubChem CID 118289491) has the molecular formula C21H19ClF3N5OS and a molecular weight of 481.93 g/mol. Its IUPAC name is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide
PubChem CID118289491
Molecular FormulaC21H19ClF3N5OS
Molecular Weight481.93 g/mol
Exact Mass481.10
IUPAC Name2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide
SMILESO=C(NCC(c1cncs1)N1CCC(F)(F)CC1)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIInChI=1S/C21H19ClF3N5OS/c22-16-2-1-13(19-27-8-14(23)9-28-19)7-15(16)20(31)29-10-17(18-11-26-12-32-18)30-5-3-21(24,25)4-6-30/h1-2,7-9,11-12,17H,3-6,10H2,(H,29,31)
InChIKeyIUCSNKDEXGPAHO-UHFFFAOYSA-N
XLogP4.59
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide (CID 118289491) is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide is O=C(NCC(c1cncs1)N1CCC(F)(F)CC1)c1cc(-c2ncc(F)cn2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide?
The InChIKey is IUCSNKDEXGPAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5OS/c22-16-2-1-13(19-27-8-14(23)9-28-19)7-15(16)20(31)29-10-17(18-11-26-12-32-18)30-5-3-21(24,25)4-6-30/h1-2,7-9,11-12,17H,3-6,10H2,(H,29,31).
What are the key properties of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide?
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide has a molecular weight of 481.93 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide is sourced from PubChem (CID 118289491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).