N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide

C12H14F2N2O2 — CID 134409808

IUPACN-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC(F)C([C@@H]2CNC(=O)C2)C(F)=C1
InChIInChI=1S/C12H14F2N2O2/c1-6(17)16-8-3-9(13)12(10(14)4-8)7-2-11(18)15-5-7/h3-4,7,9,12H,2,5H2,1H3,(H,15,18)(H,16,17)/t7-,9?,12?/m0/s1
InChIKeyUCUFRDPJWCWAAY-SKSLGRHYSA-N
MW256.25 g/mol
LogP0.96
Rot. Bonds2

About N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide

N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide (PubChem CID 134409808) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide
PubChem CID134409808
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC NameN-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC(F)C([C@@H]2CNC(=O)C2)C(F)=C1
InChIInChI=1S/C12H14F2N2O2/c1-6(17)16-8-3-9(13)12(10(14)4-8)7-2-11(18)15-5-7/h3-4,7,9,12H,2,5H2,1H3,(H,15,18)(H,16,17)/t7-,9?,12?/m0/s1
InChIKeyUCUFRDPJWCWAAY-SKSLGRHYSA-N
XLogP0.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-Amino-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one
CID 141394945
(3S,4S)-3-(1-aminoethenyl)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]pyrrolidin-2-one
CID 154673392
(4R)-4-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-one
CID 156255203
(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one
CID 162729095
(3S,4S)-3-(1-aminoethenyl)-4-[(E)-5-fluoro-5-methyl-4-methylidenehex-2-en-2-yl]pyrrolidin-2-one
CID 162729097
(3R)-5-fluoro-3-methyl-1,3,3a,7a-tetrahydroindol-2-one
CID 166893417
5-Fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one
CID 167229457
3-[(Z)-2-amino-4-fluoropent-3-enyl]pyrrolidin-2-one
CID 169685498
(3S,4S)-3-(1-aminoethenyl)-4-[(E)-5-fluoro-5-methyl-4-methylidenehex-2-en-2-yl]pyrrolidin-2-one;ethane;hydrate
CID 162729096
(3S,4S)-3-(1-aminoethenyl)-4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-2-one;ethane;hydrate
CID 162729101
(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one;ethane;hydrate
CID 162729103
(3S,4S)-3-(1-aminoethenyl)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]pyrrolidin-2-one;ethene;hydrate
CID 162729105

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide?
The IUPAC name of N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide (CID 134409808) is N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide.
What is the SMILES notation for N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide?
The canonical SMILES for N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide is CC(=O)NC1=CC(F)C([C@@H]2CNC(=O)C2)C(F)=C1.
What is the InChIKey of N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide?
The InChIKey is UCUFRDPJWCWAAY-SKSLGRHYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-6(17)16-8-3-9(13)12(10(14)4-8)7-2-11(18)15-5-7/h3-4,7,9,12H,2,5H2,1H3,(H,15,18)(H,16,17)/t7-,9?,12?/m0/s1.
What are the key properties of N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide?
N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide has a molecular weight of 256.25 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide is sourced from PubChem (CID 134409808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).