3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C21H17ClF3N3O2 — CID 52666564

IUPAC3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cc(F)c(N2CCCC2)c(F)c1
InChIInChI=1S/C21H17ClF3N3O2/c1-11-17(19(27-30-11)18-13(22)5-4-6-14(18)23)21(29)26-12-9-15(24)20(16(25)10-12)28-7-2-3-8-28/h4-6,9-10H,2-3,7-8H2,1H3,(H,26,29)
InChIKeyFHTXLHRVJHVVOU-UHFFFAOYSA-N
MW435.83 g/mol
LogP5.57
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 52666564) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID52666564
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cc(F)c(N2CCCC2)c(F)c1
InChIInChI=1S/C21H17ClF3N3O2/c1-11-17(19(27-30-11)18-13(22)5-4-6-14(18)23)21(29)26-12-9-15(24)20(16(25)10-12)28-7-2-3-8-28/h4-6,9-10H,2-3,7-8H2,1H3,(H,26,29)
InChIKeyFHTXLHRVJHVVOU-UHFFFAOYSA-N
XLogP5.57
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)-1,2-oxazole-4-carboxamide
CID 7922491
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2-oxazole-4-carboxamide
CID 30548402
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)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide
CID 2334883
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)-N-[4-(dimethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 34546564
3-(2-chloro-6-fluorophenyl)-N-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 9209306
3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 2811851
N-(azepan-1-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2726141
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[4-(tetrazol-1-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 9450875
3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 31365657
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 41360360

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 52666564) is 3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cc(F)c(N2CCCC2)c(F)c1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is FHTXLHRVJHVVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c1-11-17(19(27-30-11)18-13(22)5-4-6-14(18)23)21(29)26-12-9-15(24)20(16(25)10-12)28-7-2-3-8-28/h4-6,9-10H,2-3,7-8H2,1H3,(H,26,29).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 435.83 g/mol, XLogP of 5.57, 4 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-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 52666564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).