(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

C25H31F2N3O5 — CID 170312055

IUPAC(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
SMILESC=C/C=C(/OC(C)C)C(=C)C(F)(F)C(=O)NCC(=C)/C=C/CN(C(=O)C=C)C1CCC(=O)NC1=O
InChIInChI=1S/C25H31F2N3O5/c1-7-10-20(35-16(3)4)18(6)25(26,27)24(34)28-15-17(5)11-9-14-30(22(32)8-2)19-12-13-21(31)29-23(19)33/h7-11,16,19H,1-2,5-6,12-15H2,3-4H3,(H,28,34)(H,29,31,33)/b11-9+,20-10+
InChIKeyLLDYVUXWYGYZDO-CQTMHWHQSA-N
MW491.54 g/mol
LogP2.72
Rot. Bonds13

About (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

(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 (PubChem CID 170312055) has the molecular formula C25H31F2N3O5 and a molecular weight of 491.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170312055
Molecular FormulaC25H31F2N3O5
Molecular Weight491.54 g/mol
Exact Mass491.22
IUPAC Name(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
SMILESC=C/C=C(/OC(C)C)C(=C)C(F)(F)C(=O)NCC(=C)/C=C/CN(C(=O)C=C)C1CCC(=O)NC1=O
InChIInChI=1S/C25H31F2N3O5/c1-7-10-20(35-16(3)4)18(6)25(26,27)24(34)28-15-17(5)11-9-14-30(22(32)8-2)19-12-13-21(31)29-23(19)33/h7-11,16,19H,1-2,5-6,12-15H2,3-4H3,(H,28,34)(H,29,31,33)/b11-9+,20-10+
InChIKeyLLDYVUXWYGYZDO-CQTMHWHQSA-N
XLogP2.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(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
(4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide
CID 170312227
4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide
CID 171847086
(2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten
CID 171846900
(2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide
CID 171846901
4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-6-propan-2-yloxycyclohepta-1,4,6-triene-1-carboxamide
CID 171846944
N-(2,6-dioxopiperidin-3-yl)-4-methyl-2-propan-2-yloxycyclohepta-1,3,6-triene-1-carboxamide
CID 171847200

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=C(/OC(C)C)C(=C)C(F)(F)C(=O)NCC(=C)/C=C/CN(C(=O)C=C)C1CCC(=O)NC1=O.
What is the InChIKey of (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?
The InChIKey is LLDYVUXWYGYZDO-CQTMHWHQSA-N. The full InChI is InChI=1S/C25H31F2N3O5/c1-7-10-20(35-16(3)4)18(6)25(26,27)24(34)28-15-17(5)11-9-14-30(22(32)8-2)19-12-13-21(31)29-23(19)33/h7-11,16,19H,1-2,5-6,12-15H2,3-4H3,(H,28,34)(H,29,31,33)/b11-9+,20-10+.
What are the key properties of (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?
(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 has a molecular weight of 491.54 g/mol, XLogP of 2.72, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170312055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).