1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one

C29H30FN3O3 — CID 26354408

IUPAC1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
SMILESO=C1CC[C@@](CCC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)(Cc2cccc3ccccc23)N1
InChIInChI=1S/C29H30FN3O3/c30-24-9-3-5-21(17-24)19-32-15-16-33(20-28(32)36)27(35)12-14-29(13-11-26(34)31-29)18-23-8-4-7-22-6-1-2-10-25(22)23/h1-10,17H,11-16,18-20H2,(H,31,34)/t29-/m1/s1
InChIKeyAJRMPYOCQBTJJH-GDLZYMKVSA-N
MW487.58 g/mol
LogP3.82
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one

1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one (PubChem CID 26354408) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
PubChem CID26354408
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
SMILESO=C1CC[C@@](CCC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)(Cc2cccc3ccccc23)N1
InChIInChI=1S/C29H30FN3O3/c30-24-9-3-5-21(17-24)19-32-15-16-33(20-28(32)36)27(35)12-14-29(13-11-26(34)31-29)18-23-8-4-7-22-6-1-2-10-25(22)23/h1-10,17H,11-16,18-20H2,(H,31,34)/t29-/m1/s1
InChIKeyAJRMPYOCQBTJJH-GDLZYMKVSA-N
XLogP3.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one (CID 26354408) is 1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one is O=C1CC[C@@](CCC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)(Cc2cccc3ccccc23)N1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one?
The InChIKey is AJRMPYOCQBTJJH-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H30FN3O3/c30-24-9-3-5-21(17-24)19-32-15-16-33(20-28(32)36)27(35)12-14-29(13-11-26(34)31-29)18-23-8-4-7-22-6-1-2-10-25(22)23/h1-10,17H,11-16,18-20H2,(H,31,34)/t29-/m1/s1.
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one?
1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one has a molecular weight of 487.58 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one is sourced from PubChem (CID 26354408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).