1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one

C22H22FN3O4 — CID 172672404

IUPAC1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one
SMILESCc1cc(C[C@@H]2CN(C(=O)c3c(C)ccn(-c4ccc(F)cc4)c3=O)C[C@@H]2O)on1
InChIInChI=1S/C22H22FN3O4/c1-13-7-8-26(17-5-3-16(23)4-6-17)22(29)20(13)21(28)25-11-15(19(27)12-25)10-18-9-14(2)24-30-18/h3-9,15,19,27H,10-12H2,1-2H3/t15-,19+/m1/s1
InChIKeyVWQCQGIGGOQYPA-BEFAXECRSA-N
MW411.43 g/mol
LogP2.26
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one

1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one (PubChem CID 172672404) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one
PubChem CID172672404
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one
SMILESCc1cc(C[C@@H]2CN(C(=O)c3c(C)ccn(-c4ccc(F)cc4)c3=O)C[C@@H]2O)on1
InChIInChI=1S/C22H22FN3O4/c1-13-7-8-26(17-5-3-16(23)4-6-17)22(29)20(13)21(28)25-11-15(19(27)12-25)10-18-9-14(2)24-30-18/h3-9,15,19,27H,10-12H2,1-2H3/t15-,19+/m1/s1
InChIKeyVWQCQGIGGOQYPA-BEFAXECRSA-N
XLogP2.26
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one (CID 172672404) is 1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one is Cc1cc(C[C@@H]2CN(C(=O)c3c(C)ccn(-c4ccc(F)cc4)c3=O)C[C@@H]2O)on1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one?
The InChIKey is VWQCQGIGGOQYPA-BEFAXECRSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-13-7-8-26(17-5-3-16(23)4-6-17)22(29)20(13)21(28)25-11-15(19(27)12-25)10-18-9-14(2)24-30-18/h3-9,15,19,27H,10-12H2,1-2H3/t15-,19+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one?
1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one has a molecular weight of 411.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-4-methylpyridin-2-one is sourced from PubChem (CID 172672404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).