(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide

C20H18Cl2F2N4O2 — CID 88973621

IUPAC(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide
SMILESC=C(/C=C(/c1cc(F)cc(Cl)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)NC(C)C(N)=O
InChIInChI=1S/C20H18Cl2F2N4O2/c1-10(20(30)27-11(2)19(25)29)5-18(12-6-13(21)8-14(23)7-12)28(26)15-3-4-17(24)16(22)9-15/h3-9,11H,1,26H2,2H3,(H2,25,29)(H,27,30)/b18-5-
InChIKeyOHUJVVZXGMEUCB-DVZOWYKESA-N
MW455.29 g/mol
LogP3.54
Rot. Bonds7

About (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide

(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide (PubChem CID 88973621) has the molecular formula C20H18Cl2F2N4O2 and a molecular weight of 455.29 g/mol. Its IUPAC name is (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide.

Molecular Properties

Compound Name(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide
PubChem CID88973621
Molecular FormulaC20H18Cl2F2N4O2
Molecular Weight455.29 g/mol
Exact Mass454.08
IUPAC Name(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide
SMILESC=C(/C=C(/c1cc(F)cc(Cl)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)NC(C)C(N)=O
InChIInChI=1S/C20H18Cl2F2N4O2/c1-10(20(30)27-11(2)19(25)29)5-18(12-6-13(21)8-14(23)7-12)28(26)15-3-4-17(24)16(22)9-15/h3-9,11H,1,26H2,2H3,(H2,25,29)(H,27,30)/b18-5-
InChIKeyOHUJVVZXGMEUCB-DVZOWYKESA-N
XLogP3.54
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide?
The IUPAC name of (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide (CID 88973621) is (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide.
What is the SMILES notation for (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide?
The canonical SMILES for (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide is C=C(/C=C(/c1cc(F)cc(Cl)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)NC(C)C(N)=O.
What is the InChIKey of (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide?
The InChIKey is OHUJVVZXGMEUCB-DVZOWYKESA-N. The full InChI is InChI=1S/C20H18Cl2F2N4O2/c1-10(20(30)27-11(2)19(25)29)5-18(12-6-13(21)8-14(23)7-12)28(26)15-3-4-17(24)16(22)9-15/h3-9,11H,1,26H2,2H3,(H2,25,29)(H,27,30)/b18-5-.
What are the key properties of (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide?
(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide has a molecular weight of 455.29 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(1-amino-1-oxopropan-2-yl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide is sourced from PubChem (CID 88973621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).