1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

C22H23FN2O4S — CID 55966218

IUPAC1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)CSc2ccc(C(C)=O)cc2F)cc1
InChIInChI=1S/C22H23FN2O4S/c1-14(26)15-5-10-20(18(23)12-15)30-13-21(27)25-11-3-4-19(25)22(28)24-16-6-8-17(29-2)9-7-16/h5-10,12,19H,3-4,11,13H2,1-2H3,(H,24,28)
InChIKeyKUDWMLULOIJKLQ-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.76
Rot. Bonds7

About 1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 55966218) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID55966218
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Name1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)CSc2ccc(C(C)=O)cc2F)cc1
InChIInChI=1S/C22H23FN2O4S/c1-14(26)15-5-10-20(18(23)12-15)30-13-21(27)25-11-3-4-19(25)22(28)24-16-6-8-17(29-2)9-7-16/h5-10,12,19H,3-4,11,13H2,1-2H3,(H,24,28)
InChIKeyKUDWMLULOIJKLQ-UHFFFAOYSA-N
XLogP3.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(4-acetylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814291
(2S)-N-(4-methoxyphenyl)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carboxamide
CID 94820189
(2R)-2-N-(4-acetylphenyl)-1-N-(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 51426368
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
methyl 2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754583
N-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 55965959
(2R)-N-(4-methoxyphenyl)-1-[3-(2-methylpropoxy)propanoyl]pyrrolidine-2-carboxamide
CID 39475072
1-(3-acetamidobenzoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966477
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55965832
1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 56547066
1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55796058
(2R)-2-N-(4-fluorophenyl)-1-N-(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468879

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (CID 55966218) is 1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2C(=O)CSc2ccc(C(C)=O)cc2F)cc1.
What is the InChIKey of 1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is KUDWMLULOIJKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-14(26)15-5-10-20(18(23)12-15)30-13-21(27)25-11-3-4-19(25)22(28)24-16-6-8-17(29-2)9-7-16/h5-10,12,19H,3-4,11,13H2,1-2H3,(H,24,28).
What are the key properties of 1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 430.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55966218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).