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

C22H21ClFN3O3 — CID 31365657

IUPAC3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1
InChIInChI=1S/C22H21ClFN3O3/c1-4-27(5-2)22(29)14-8-6-9-15(12-14)25-21(28)18-13(3)30-26-20(18)19-16(23)10-7-11-17(19)24/h6-12H,4-5H2,1-3H3,(H,25,28)
InChIKeyXVLHHLSTRKHYLQ-UHFFFAOYSA-N
MW429.88 g/mol
LogP5.18
Rot. Bonds6

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

3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 31365657) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID31365657
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1
InChIInChI=1S/C22H21ClFN3O3/c1-4-27(5-2)22(29)14-8-6-9-15(12-14)25-21(28)18-13(3)30-26-20(18)19-16(23)10-7-11-17(19)24/h6-12H,4-5H2,1-3H3,(H,25,28)
InChIKeyXVLHHLSTRKHYLQ-UHFFFAOYSA-N
XLogP5.18
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.88
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(diethylcarbamoyl)phenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 26070791
3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 2811851
3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 38809408
diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009709
3-(2-chloro-6-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 34546564
3-(2-chloro-6-fluorophenyl)-N-ethyl-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78855421
N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51148639
3-(2-chloro-6-fluorophenyl)-N-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 60535659
2-chloro-N-[3-(diethylcarbamoyl)phenyl]benzamide
CID 17194505
3-(2-chloro-6-fluorophenyl)-N-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 5223953
3-(2-chloro-6-fluorophenyl)-5-methyl-N-prop-2-ynyl-1,2-oxazole-4-carboxamide
CID 5122625
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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 31365657) is 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide is CCN(CC)C(=O)c1cccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is XVLHHLSTRKHYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-4-27(5-2)22(29)14-8-6-9-15(12-14)25-21(28)18-13(3)30-26-20(18)19-16(23)10-7-11-17(19)24/h6-12H,4-5H2,1-3H3,(H,25,28).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 429.88 g/mol, XLogP of 5.18, 6 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-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 31365657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).