4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide

C28H28FN5O3 — CID 142829916

IUPAC4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide
SMILES[H]/N=C/C(=C(/Oc1ccc(-c2ccc(F)cc2)cc1)C(=O)Nc1ccc(C)cc1)N1CCN(C(N)=O)CC1
InChIInChI=1S/C28H28FN5O3/c1-19-2-10-23(11-3-19)32-27(35)26(25(18-30)33-14-16-34(17-15-33)28(31)36)37-24-12-6-21(7-13-24)20-4-8-22(29)9-5-20/h2-13,18,30H,14-17H2,1H3,(H2,31,36)(H,32,35)/b26-25-,30-18+
InChIKeyBTFXXXINQBTZGS-MNQFMEMUSA-N
MW501.56 g/mol
LogP4.38
Rot. Bonds7

About 4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide

4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide (PubChem CID 142829916) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide
PubChem CID142829916
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide
SMILES[H]/N=C/C(=C(/Oc1ccc(-c2ccc(F)cc2)cc1)C(=O)Nc1ccc(C)cc1)N1CCN(C(N)=O)CC1
InChIInChI=1S/C28H28FN5O3/c1-19-2-10-23(11-3-19)32-27(35)26(25(18-30)33-14-16-34(17-15-33)28(31)36)37-24-12-6-21(7-13-24)20-4-8-22(29)9-5-20/h2-13,18,30H,14-17H2,1H3,(H2,31,36)(H,32,35)/b26-25-,30-18+
InChIKeyBTFXXXINQBTZGS-MNQFMEMUSA-N
XLogP4.38
TPSA111.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide
CID 142829841
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide
CID 142829812
(Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide
CID 142829783
tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate
CID 142829833
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-morpholin-4-ylbut-2-enamide
CID 142829790
(Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide
CID 142829810
(Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide
CID 145478721
(Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide
CID 88857944
(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide
CID 88857961
(Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide
CID 145478979
4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 112824763
N-(4-fluorophenyl)acetamide;N-(4-methylphenyl)acetamide
CID 158705281

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide (CID 142829916) is 4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide is [H]/N=C/C(=C(/Oc1ccc(-c2ccc(F)cc2)cc1)C(=O)Nc1ccc(C)cc1)N1CCN(C(N)=O)CC1.
What is the InChIKey of 4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide?
The InChIKey is BTFXXXINQBTZGS-MNQFMEMUSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-19-2-10-23(11-3-19)32-27(35)26(25(18-30)33-14-16-34(17-15-33)28(31)36)37-24-12-6-21(7-13-24)20-4-8-22(29)9-5-20/h2-13,18,30H,14-17H2,1H3,(H2,31,36)(H,32,35)/b26-25-,30-18+.
What are the key properties of 4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide?
4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 142829916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).