(3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

C22H25FN2O3 — CID 94080020

IUPAC(3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCCCCOc1ccc(CNC(=O)[C@H]2CCN(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H25FN2O3/c1-2-3-14-28-19-10-4-16(5-11-19)15-24-21(26)20-12-13-25(22(20)27)18-8-6-17(23)7-9-18/h4-11,20H,2-3,12-15H2,1H3,(H,24,26)/t20-/m1/s1
InChIKeyNRONUPZAQYATFJ-HXUWFJFHSA-N
MW384.45 g/mol
LogP3.67
Rot. Bonds8

About (3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

(3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 94080020) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is (3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID94080020
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name(3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCCCCOc1ccc(CNC(=O)[C@H]2CCN(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H25FN2O3/c1-2-3-14-28-19-10-4-16(5-11-19)15-24-21(26)20-12-13-25(22(20)27)18-8-6-17(23)7-9-18/h4-11,20H,2-3,12-15H2,1H3,(H,24,26)/t20-/m1/s1
InChIKeyNRONUPZAQYATFJ-HXUWFJFHSA-N
XLogP3.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2-oxo-N-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 50797645
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 50797727
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 50797734
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46159234
1-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46048576
2-oxo-1-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 20964223
(3R)-1-(4-fluorophenyl)-N-[2-(4-methylphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 95056114
2-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
CID 62328696
1-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 50797712
(3R)-1-(4-ethylphenyl)-N-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxamide
CID 92725773
(3R)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 93331110
1-(4-methylphenyl)-2-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 60566003

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 94080020) is (3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is CCCCOc1ccc(CNC(=O)[C@H]2CCN(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of (3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is NRONUPZAQYATFJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-2-3-14-28-19-10-4-16(5-11-19)15-24-21(26)20-12-13-25(22(20)27)18-8-6-17(23)7-9-18/h4-11,20H,2-3,12-15H2,1H3,(H,24,26)/t20-/m1/s1.
What are the key properties of (3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
(3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 384.45 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94080020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).