N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H23F2N3O3 — CID 55799770

IUPACN-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC1CN(c2ccc(NC(=O)C3CC(c4cccc(F)c4)=NO3)cc2F)CC(C)O1
InChIInChI=1S/C22H23F2N3O3/c1-13-11-27(12-14(2)29-13)20-7-6-17(9-18(20)24)25-22(28)21-10-19(26-30-21)15-4-3-5-16(23)8-15/h3-9,13-14,21H,10-12H2,1-2H3,(H,25,28)
InChIKeyWQWCOHSYFYBGOP-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.71
Rot. Bonds4

About N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 55799770) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID55799770
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC NameN-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC1CN(c2ccc(NC(=O)C3CC(c4cccc(F)c4)=NO3)cc2F)CC(C)O1
InChIInChI=1S/C22H23F2N3O3/c1-13-11-27(12-14(2)29-13)20-7-6-17(9-18(20)24)25-22(28)21-10-19(26-30-21)15-4-3-5-16(23)8-15/h3-9,13-14,21H,10-12H2,1-2H3,(H,25,28)
InChIKeyWQWCOHSYFYBGOP-UHFFFAOYSA-N
XLogP3.71
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetamidophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068886
3-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071663
N-(3,4-diethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46436237
3-(3-fluorophenyl)-N-(2-methylimidazo[1,2-a]pyridin-6-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51132367
3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427997
(5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95234586
(5S)-3-(3-fluorophenyl)-N-quinolin-6-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 52531541
N-(3-fluoro-4-methylphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491706
methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate
CID 51873768
N-(5-chloro-2-methylphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427536
3-(3-fluorophenyl)-N-(2-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068940
3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47091988

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 55799770) is N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CC1CN(c2ccc(NC(=O)C3CC(c4cccc(F)c4)=NO3)cc2F)CC(C)O1.
What is the InChIKey of N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is WQWCOHSYFYBGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-13-11-27(12-14(2)29-13)20-7-6-17(9-18(20)24)25-22(28)21-10-19(26-30-21)15-4-3-5-16(23)8-15/h3-9,13-14,21H,10-12H2,1-2H3,(H,25,28).
What are the key properties of N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 55799770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).