N-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide

C25H23ClFN5O2 — CID 172532263

IUPACN-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide
SMILESCc1nnc(-c2ccc(C(=O)N(c3nccc4cc(Cl)cc(C)c34)C3CCCNC3)c(F)c2)o1
InChIInChI=1S/C25H23ClFN5O2/c1-14-10-18(26)11-16-7-9-29-23(22(14)16)32(19-4-3-8-28-13-19)25(33)20-6-5-17(12-21(20)27)24-31-30-15(2)34-24/h5-7,9-12,19,28H,3-4,8,13H2,1-2H3
InChIKeyWVNYLFRWGZSAAG-UHFFFAOYSA-N
MW479.94 g/mol
LogP5.09
Rot. Bonds4

About N-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide

N-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide (PubChem CID 172532263) has the molecular formula C25H23ClFN5O2 and a molecular weight of 479.94 g/mol. Its IUPAC name is N-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound NameN-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide
PubChem CID172532263
Molecular FormulaC25H23ClFN5O2
Molecular Weight479.94 g/mol
Exact Mass479.15
IUPAC NameN-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide
SMILESCc1nnc(-c2ccc(C(=O)N(c3nccc4cc(Cl)cc(C)c34)C3CCCNC3)c(F)c2)o1
InChIInChI=1S/C25H23ClFN5O2/c1-14-10-18(26)11-16-7-9-29-23(22(14)16)32(19-4-3-8-28-13-19)25(33)20-6-5-17(12-21(20)27)24-31-30-15(2)34-24/h5-7,9-12,19,28H,3-4,8,13H2,1-2H3
InChIKeyWVNYLFRWGZSAAG-UHFFFAOYSA-N
XLogP5.09
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide?
The IUPAC name of N-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide (CID 172532263) is N-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide.
What is the SMILES notation for N-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide?
The canonical SMILES for N-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide is Cc1nnc(-c2ccc(C(=O)N(c3nccc4cc(Cl)cc(C)c34)C3CCCNC3)c(F)c2)o1.
What is the InChIKey of N-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide?
The InChIKey is WVNYLFRWGZSAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O2/c1-14-10-18(26)11-16-7-9-29-23(22(14)16)32(19-4-3-8-28-13-19)25(33)20-6-5-17(12-21(20)27)24-31-30-15(2)34-24/h5-7,9-12,19,28H,3-4,8,13H2,1-2H3.
What are the key properties of N-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide?
N-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide has a molecular weight of 479.94 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-8-methylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 172532263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).