2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide

C20H19ClFN3O2 — CID 11372635

IUPAC2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide
SMILESCN1CCC(c2noc3ccc(NC(=O)c4ccc(F)cc4Cl)cc23)CC1
InChIInChI=1S/C20H19ClFN3O2/c1-25-8-6-12(7-9-25)19-16-11-14(3-5-18(16)27-24-19)23-20(26)15-4-2-13(22)10-17(15)21/h2-5,10-12H,6-9H2,1H3,(H,23,26)
InChIKeyKVIHIAIJXYTYLJ-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.68
Rot. Bonds3

About 2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide

2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide (PubChem CID 11372635) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide
PubChem CID11372635
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide
SMILESCN1CCC(c2noc3ccc(NC(=O)c4ccc(F)cc4Cl)cc23)CC1
InChIInChI=1S/C20H19ClFN3O2/c1-25-8-6-12(7-9-25)19-16-11-14(3-5-18(16)27-24-19)23-20(26)15-4-2-13(22)10-17(15)21/h2-5,10-12H,6-9H2,1H3,(H,23,26)
InChIKeyKVIHIAIJXYTYLJ-UHFFFAOYSA-N
XLogP4.68
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide (CID 11372635) is 2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide is CN1CCC(c2noc3ccc(NC(=O)c4ccc(F)cc4Cl)cc23)CC1.
What is the InChIKey of 2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide?
The InChIKey is KVIHIAIJXYTYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-25-8-6-12(7-9-25)19-16-11-14(3-5-18(16)27-24-19)23-20(26)15-4-2-13(22)10-17(15)21/h2-5,10-12H,6-9H2,1H3,(H,23,26).
What are the key properties of 2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide?
2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide has a molecular weight of 387.84 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1,2-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 11372635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).