[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate

C22H20ClFN2O4 — CID 46695065

IUPAC[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(OC(=O)CCc1ncc(-c2ccc(F)cc2)o1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C22H20ClFN2O4/c1-14(22(28)26-12-16-4-2-3-5-18(16)23)29-21(27)11-10-20-25-13-19(30-20)15-6-8-17(24)9-7-15/h2-9,13-14H,10-12H2,1H3,(H,26,28)
InChIKeyFBPSZXMGRBRBFF-UHFFFAOYSA-N
MW430.86 g/mol
LogP4.31
Rot. Bonds8

About [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 46695065) has the molecular formula C22H20ClFN2O4 and a molecular weight of 430.86 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID46695065
Molecular FormulaC22H20ClFN2O4
Molecular Weight430.86 g/mol
Exact Mass430.11
IUPAC Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(OC(=O)CCc1ncc(-c2ccc(F)cc2)o1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C22H20ClFN2O4/c1-14(22(28)26-12-16-4-2-3-5-18(16)23)29-21(27)11-10-20-25-13-19(30-20)15-6-8-17(24)9-7-15/h2-9,13-14H,10-12H2,1H3,(H,26,28)
InChIKeyFBPSZXMGRBRBFF-UHFFFAOYSA-N
XLogP4.31
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55509148
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55508959
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 46695521
N-[(2-fluorophenyl)methyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 17493813
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55563158
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55496197
methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42491221
(2-chloro-4-fluorophenyl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490902
phenacyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490600
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 55418939
(4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 16591932
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42409075

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 46695065) is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate is CC(OC(=O)CCc1ncc(-c2ccc(F)cc2)o1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is FBPSZXMGRBRBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4/c1-14(22(28)26-12-16-4-2-3-5-18(16)23)29-21(27)11-10-20-25-13-19(30-20)15-6-8-17(24)9-7-15/h2-9,13-14H,10-12H2,1H3,(H,26,28).
What are the key properties of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 430.86 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 46695065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).