N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C20H21ClFN7O3 — CID 176940440

About N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176940440) has the molecular formula C20H21ClFN7O3 and a molecular weight of 461.89 g/mol. Its IUPAC name is N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
• PubChem CID: 176940440
• Molecular Formula: C20H21ClFN7O3
• Molecular Weight: 461.89 g/mol
• Exact Mass: 461.14
• IUPAC Name: N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
• SMILES: COCc1nnc(C23CC(C)CC(C2)N3C(=O)Nc2cc(-c3ncn[nH]3)c(Cl)cc2F)o1
• InChI: InChI=1S/C20H21ClFN7O3/c1-10-3-11-7-20(6-10,18-28-26-16(32-18)8-31-2)29(11)19(30)25-15-4-12(13(21)5-14(15)22)17-23-9-24-27-17/h4-5,9-11H,3,6-8H2,1-2H3,(H,25,30)(H,23,24,27)
• InChIKey: NWQVAQBHNWXREE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 122.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.89
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The IUPAC name of N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176940440) is N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

What is the SMILES notation for N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The canonical SMILES for N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is COCc1nnc(C23CC(C)CC(C2)N3C(=O)Nc2cc(-c3ncn[nH]3)c(Cl)cc2F)o1.

What is the InChIKey of N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The InChIKey is NWQVAQBHNWXREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN7O3/c1-10-3-11-7-20(6-10,18-28-26-16(32-18)8-31-2)29(11)19(30)25-15-4-12(13(21)5-14(15)22)17-23-9-24-27-17/h4-5,9-11H,3,6-8H2,1-2H3,(H,25,30)(H,23,24,27).

What are the key properties of N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?

N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 461.89 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176940440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).