3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide

C22H23ClFN3O2 — CID 38809408

IUPAC3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)Cc1cccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1
InChIInChI=1S/C22H23ClFN3O2/c1-4-27(5-2)13-15-8-6-9-16(12-15)25-22(28)19-14(3)29-26-21(19)20-17(23)10-7-11-18(20)24/h6-12H,4-5,13H2,1-3H3,(H,25,28)
InChIKeyNTAOGXPVBPCZGE-UHFFFAOYSA-N
MW415.90 g/mol
LogP5.54
Rot. Bonds7

About 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 38809408) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID38809408
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)Cc1cccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1
InChIInChI=1S/C22H23ClFN3O2/c1-4-27(5-2)13-15-8-6-9-16(12-15)25-22(28)19-14(3)29-26-21(19)20-17(23)10-7-11-18(20)24/h6-12H,4-5,13H2,1-3H3,(H,25,28)
InChIKeyNTAOGXPVBPCZGE-UHFFFAOYSA-N
XLogP5.54
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 38809408) is 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide is CCN(CC)Cc1cccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is NTAOGXPVBPCZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-4-27(5-2)13-15-8-6-9-16(12-15)25-22(28)19-14(3)29-26-21(19)20-17(23)10-7-11-18(20)24/h6-12H,4-5,13H2,1-3H3,(H,25,28).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 38809408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).