N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide

C25H28FN3O4 — CID 154849949

IUPACN-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ccc(C2=NOC(CNC(=O)C3CC(O)CN3C(=O)Cc3ccccc3F)C2)cc1C
InChIInChI=1S/C25H28FN3O4/c1-15-7-8-18(9-16(15)2)22-12-20(33-28-22)13-27-25(32)23-11-19(30)14-29(23)24(31)10-17-5-3-4-6-21(17)26/h3-9,19-20,23,30H,10-14H2,1-2H3,(H,27,32)
InChIKeyFKHTYFSLYAHZDB-UHFFFAOYSA-N
MW453.51 g/mol
LogP2.26
Rot. Bonds6

About N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide

N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 154849949) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID154849949
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC NameN-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ccc(C2=NOC(CNC(=O)C3CC(O)CN3C(=O)Cc3ccccc3F)C2)cc1C
InChIInChI=1S/C25H28FN3O4/c1-15-7-8-18(9-16(15)2)22-12-20(33-28-22)13-27-25(32)23-11-19(30)14-29(23)24(31)10-17-5-3-4-6-21(17)26/h3-9,19-20,23,30H,10-14H2,1-2H3,(H,27,32)
InChIKeyFKHTYFSLYAHZDB-UHFFFAOYSA-N
XLogP2.26
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide (CID 154849949) is N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ccc(C2=NOC(CNC(=O)C3CC(O)CN3C(=O)Cc3ccccc3F)C2)cc1C.
What is the InChIKey of N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is FKHTYFSLYAHZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-15-7-8-18(9-16(15)2)22-12-20(33-28-22)13-27-25(32)23-11-19(30)14-29(23)24(31)10-17-5-3-4-6-21(17)26/h3-9,19-20,23,30H,10-14H2,1-2H3,(H,27,32).
What are the key properties of N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide?
N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 154849949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).