2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide

C20H20FN3O4 — CID 121496108

IUPAC2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCNC(=O)CC1C(=O)NCCN1C(=O)c1cccc(-c2ccc(O)cc2F)c1
InChIInChI=1S/C20H20FN3O4/c1-22-18(26)11-17-19(27)23-7-8-24(17)20(28)13-4-2-3-12(9-13)15-6-5-14(25)10-16(15)21/h2-6,9-10,17,25H,7-8,11H2,1H3,(H,22,26)(H,23,27)
InChIKeyYCOHSAXQXBXLQP-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.27
Rot. Bonds4

About 2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide

2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide (PubChem CID 121496108) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
PubChem CID121496108
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCNC(=O)CC1C(=O)NCCN1C(=O)c1cccc(-c2ccc(O)cc2F)c1
InChIInChI=1S/C20H20FN3O4/c1-22-18(26)11-17-19(27)23-7-8-24(17)20(28)13-4-2-3-12(9-13)15-6-5-14(25)10-16(15)21/h2-6,9-10,17,25H,7-8,11H2,1H3,(H,22,26)(H,23,27)
InChIKeyYCOHSAXQXBXLQP-UHFFFAOYSA-N
XLogP1.27
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-1-(3-cyanobenzoyl)-3-oxopiperazin-2-yl]-N-methylacetamide
CID 95394317
N-methyl-2-[1-(2-methylsulfanylbenzoyl)-3-oxopiperazin-2-yl]acetamide
CID 91768233
4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile
CID 118770180
(3R)-4-[3-(2-chlorophenyl)benzoyl]-3-(2-hydroxyethyl)piperazin-2-one
CID 125170757
2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid
CID 166598214
methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 3994011
3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one
CID 122563076
2-[3-[(2S)-2-ethyl-3-oxopiperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 126436640
2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 103790397
2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 106703194
2-[1-(3-chloro-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 82872889
2-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 91766846

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide (CID 121496108) is 2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide is CNC(=O)CC1C(=O)NCCN1C(=O)c1cccc(-c2ccc(O)cc2F)c1.
What is the InChIKey of 2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The InChIKey is YCOHSAXQXBXLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-22-18(26)11-17-19(27)23-7-8-24(17)20(28)13-4-2-3-12(9-13)15-6-5-14(25)10-16(15)21/h2-6,9-10,17,25H,7-8,11H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide has a molecular weight of 385.40 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide is sourced from PubChem (CID 121496108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).