1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone

C26H27FN4O — CID 166916302

IUPAC1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone
SMILES[H]/N=C/c1cc(N2CCN(C(C)=O)[C@H](Cc3ccccc3)C2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C26H27FN4O/c1-19(32)31-14-13-30(18-25(31)15-20-5-3-2-4-6-20)24-11-12-26(21(16-24)17-28)29-23-9-7-22(27)8-10-23/h2-12,16-17,25,28-29H,13-15,18H2,1H3/b28-17+/t25-/m1/s1
InChIKeyBTQWBJXSWHJWET-GLYRRZRCSA-N
MW430.53 g/mol
LogP4.85
Rot. Bonds6

About 1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone

1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone (PubChem CID 166916302) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone
PubChem CID166916302
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone
SMILES[H]/N=C/c1cc(N2CCN(C(C)=O)[C@H](Cc3ccccc3)C2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C26H27FN4O/c1-19(32)31-14-13-30(18-25(31)15-20-5-3-2-4-6-20)24-11-12-26(21(16-24)17-28)29-23-9-7-22(27)8-10-23/h2-12,16-17,25,28-29H,13-15,18H2,1H3/b28-17+/t25-/m1/s1
InChIKeyBTQWBJXSWHJWET-GLYRRZRCSA-N
XLogP4.85
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen
CID 154642039
3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide
CID 89276485
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 58188948
1-(2-benzyl-4-methylpiperazin-1-yl)ethanone
CID 59474156
2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 66824930
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 168813369
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
CID 66825417
1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one
CID 168961533
1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 66826225
2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide
CID 142607924
methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate
CID 66826508

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone (CID 166916302) is 1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone is [H]/N=C/c1cc(N2CCN(C(C)=O)[C@H](Cc3ccccc3)C2)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone?
The InChIKey is BTQWBJXSWHJWET-GLYRRZRCSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-19(32)31-14-13-30(18-25(31)15-20-5-3-2-4-6-20)24-11-12-26(21(16-24)17-28)29-23-9-7-22(27)8-10-23/h2-12,16-17,25,28-29H,13-15,18H2,1H3/b28-17+/t25-/m1/s1.
What are the key properties of 1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone?
1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone has a molecular weight of 430.53 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166916302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).