N-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide

C21H22F2N2O2 — CID 163801614

IUPACN-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide
SMILESCC(C)/C=C1/CC=CC=C1C1CNC(=O)C1C(=O)Nc1cccc(F)c1F
InChIInChI=1S/C21H22F2N2O2/c1-12(2)10-13-6-3-4-7-14(13)15-11-24-20(26)18(15)21(27)25-17-9-5-8-16(22)19(17)23/h3-5,7-10,12,15,18H,6,11H2,1-2H3,(H,24,26)(H,25,27)/b13-10-
InChIKeyNFMFCPYRDNKNTH-RAXLEYEMSA-N
MW372.42 g/mol
LogP3.73
Rot. Bonds4

About N-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide

N-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 163801614) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide
PubChem CID163801614
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC NameN-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide
SMILESCC(C)/C=C1/CC=CC=C1C1CNC(=O)C1C(=O)Nc1cccc(F)c1F
InChIInChI=1S/C21H22F2N2O2/c1-12(2)10-13-6-3-4-7-14(13)15-11-24-20(26)18(15)21(27)25-17-9-5-8-16(22)19(17)23/h3-5,7-10,12,15,18H,6,11H2,1-2H3,(H,24,26)(H,25,27)/b13-10-
InChIKeyNFMFCPYRDNKNTH-RAXLEYEMSA-N
XLogP3.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide (CID 163801614) is N-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide is CC(C)/C=C1/CC=CC=C1C1CNC(=O)C1C(=O)Nc1cccc(F)c1F.
What is the InChIKey of N-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is NFMFCPYRDNKNTH-RAXLEYEMSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-12(2)10-13-6-3-4-7-14(13)15-11-24-20(26)18(15)21(27)25-17-9-5-8-16(22)19(17)23/h3-5,7-10,12,15,18H,6,11H2,1-2H3,(H,24,26)(H,25,27)/b13-10-.
What are the key properties of N-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide?
N-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 372.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-4-[(6Z)-6-(2-methylpropylidene)cyclohexa-1,3-dien-1-yl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 163801614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).