N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane

C25H30ClFN4O3 — CID 176581448

IUPACN-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane
SMILESCC.Cc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CCl)CC2)c1)=N\NC=O
InChIInChI=1S/C23H24ClFN4O3.C2H6/c1-16-4-2-3-5-18(16)21(27-26-15-30)13-17-6-7-20(25)19(12-17)23(32)29-10-8-28(9-11-29)22(31)14-24;1-2/h2-7,12,15H,8-11,13-14H2,1H3,(H,26,30);1-2H3/b27-21-;
InChIKeyIIIPSVRRLZHVLY-DJILMAANSA-N
MW488.99 g/mol
LogP3.38
Rot. Bonds7

About N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane

N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane (PubChem CID 176581448) has the molecular formula C25H30ClFN4O3 and a molecular weight of 488.99 g/mol. Its IUPAC name is N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane.

Molecular Properties

Compound NameN-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane
PubChem CID176581448
Molecular FormulaC25H30ClFN4O3
Molecular Weight488.99 g/mol
Exact Mass488.20
IUPAC NameN-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane
SMILESCC.Cc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CCl)CC2)c1)=N\NC=O
InChIInChI=1S/C23H24ClFN4O3.C2H6/c1-16-4-2-3-5-18(16)21(27-26-15-30)13-17-6-7-20(25)19(12-17)23(32)29-10-8-28(9-11-29)22(31)14-24;1-2/h2-7,12,15H,8-11,13-14H2,1H3,(H,26,30);1-2H3/b27-21-;
InChIKeyIIIPSVRRLZHVLY-DJILMAANSA-N
XLogP3.38
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide
CID 176581677
2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide
CID 176579155
tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate
CID 176582440
N-[5-(1-ethyl-6-oxo-3-pyridinyl)-2-methyl-3-pyridinyl]acetamide;fermium;N-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-(oxomethyl)amino]ethoxy]ethyl]formamide
CID 176579669
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 48868968
2-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 35371198
N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide
CID 176579700
2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802155
1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 48869030
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone
CID 108569413
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55716722

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane?
The IUPAC name of N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane (CID 176581448) is N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane.
What is the SMILES notation for N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane?
The canonical SMILES for N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane is CC.Cc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CCl)CC2)c1)=N\NC=O.
What is the InChIKey of N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane?
The InChIKey is IIIPSVRRLZHVLY-DJILMAANSA-N. The full InChI is InChI=1S/C23H24ClFN4O3.C2H6/c1-16-4-2-3-5-18(16)21(27-26-15-30)13-17-6-7-20(25)19(12-17)23(32)29-10-8-28(9-11-29)22(31)14-24;1-2/h2-7,12,15H,8-11,13-14H2,1H3,(H,26,30);1-2H3/b27-21-;.
What are the key properties of N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane?
N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane has a molecular weight of 488.99 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane is sourced from PubChem (CID 176581448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).