(3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide

C23H21F6N3O5 — CID 170312117

IUPAC(3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide
SMILESC=C(/C=C\C1=CCN(C2CCC(=O)NC2=O)C1=O)CNC(=O)C(F)(F)C(/C=C\C(=C)OC(F)(F)F)=C\F
InChIInChI=1S/C23H21F6N3O5/c1-13(3-5-15-9-10-32(20(15)35)17-7-8-18(33)31-19(17)34)12-30-21(36)22(25,26)16(11-24)6-4-14(2)37-23(27,28)29/h3-6,9,11,17H,1-2,7-8,10,12H2,(H,30,36)(H,31,33,34)/b5-3-,6-4-,16-11-
InChIKeyIWLGJYWWSHODTM-SMDSCBFOSA-N
MW533.43 g/mol
LogP2.88
Rot. Bonds10

About (3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide

(3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide (PubChem CID 170312117) has the molecular formula C23H21F6N3O5 and a molecular weight of 533.43 g/mol. Its IUPAC name is (3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide.

Molecular Properties

Compound Name(3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide
PubChem CID170312117
Molecular FormulaC23H21F6N3O5
Molecular Weight533.43 g/mol
Exact Mass533.14
IUPAC Name(3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide
SMILESC=C(/C=C\C1=CCN(C2CCC(=O)NC2=O)C1=O)CNC(=O)C(F)(F)C(/C=C\C(=C)OC(F)(F)F)=C\F
InChIInChI=1S/C23H21F6N3O5/c1-13(3-5-15-9-10-32(20(15)35)17-7-8-18(33)31-19(17)34)12-30-21(36)22(25,26)16(11-24)6-4-14(2)37-23(27,28)29/h3-6,9,11,17H,1-2,7-8,10,12H2,(H,30,36)(H,31,33,34)/b5-3-,6-4-,16-11-
InChIKeyIWLGJYWWSHODTM-SMDSCBFOSA-N
XLogP2.88
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione
CID 156793781
(3Z,4Z)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2,6-trifluoro-3-(2,2,2-trifluoroethylidene)hepta-4,6-dienamide
CID 170311862
(4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide
CID 170312034
(4E)-N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluoro-3-methylidene-4-propan-2-yloxyhepta-4,6-dienamide
CID 170312055
(4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-5-methyl-3-methylidene-6-propan-2-yloxyhepta-4,6-dienamide
CID 170312099
(4Z)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-4-methyl-3-methylidene-6-(trifluoromethoxy)hepta-4,6-dienamide
CID 170312115
N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide
CID 170312260
(4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide
CID 170312281
(Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2,7-trifluoro-7-methyl-3,6-dimethylideneoct-4-enamide
CID 170312456
N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide
CID 175630917
N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide
CID 175631403
4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide
CID 166077702

Frequently Asked Questions

What is the IUPAC name of (3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide?
The IUPAC name of (3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide (CID 170312117) is (3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide.
What is the SMILES notation for (3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide?
The canonical SMILES for (3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide is C=C(/C=C\C1=CCN(C2CCC(=O)NC2=O)C1=O)CNC(=O)C(F)(F)C(/C=C\C(=C)OC(F)(F)F)=C\F.
What is the InChIKey of (3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide?
The InChIKey is IWLGJYWWSHODTM-SMDSCBFOSA-N. The full InChI is InChI=1S/C23H21F6N3O5/c1-13(3-5-15-9-10-32(20(15)35)17-7-8-18(33)31-19(17)34)12-30-21(36)22(25,26)16(11-24)6-4-14(2)37-23(27,28)29/h3-6,9,11,17H,1-2,7-8,10,12H2,(H,30,36)(H,31,33,34)/b5-3-,6-4-,16-11-.
What are the key properties of (3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide?
(3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide has a molecular weight of 533.43 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide is sourced from PubChem (CID 170312117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).