N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide

C30H32F2N2O2 — CID 11554953

IUPACN-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC/C=C/CNC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H32F2N2O2/c1-22-8-10-25(11-9-22)30(36)34-21-5-4-20-33-29(35)7-3-2-6-28(23-12-16-26(31)17-13-23)24-14-18-27(32)19-15-24/h4-5,8-19,28H,2-3,6-7,20-21H2,1H3,(H,33,35)(H,34,36)/b5-4+
InChIKeyXMKFVRIONXZIMJ-SNAWJCMRSA-N
MW490.59 g/mol
LogP6.07
Rot. Bonds12

About N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide

N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide (PubChem CID 11554953) has the molecular formula C30H32F2N2O2 and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide
PubChem CID11554953
Molecular FormulaC30H32F2N2O2
Molecular Weight490.59 g/mol
Exact Mass490.24
IUPAC NameN-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC/C=C/CNC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H32F2N2O2/c1-22-8-10-25(11-9-22)30(36)34-21-5-4-20-33-29(35)7-3-2-6-28(23-12-16-26(31)17-13-23)24-14-18-27(32)19-15-24/h4-5,8-19,28H,2-3,6-7,20-21H2,1H3,(H,33,35)(H,34,36)/b5-4+
InChIKeyXMKFVRIONXZIMJ-SNAWJCMRSA-N
XLogP6.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide
CID 11570741
N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide
CID 11707131
N-[(E)-4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide
CID 11720839
1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea
CID 159537469
N-[(2R)-2-(4-fluorophenyl)butyl]-4-methylbenzamide
CID 100829555
1-fluoro-4-[1-(4-methylphenyl)pentyl]benzene
CID 59102457
N-(3,3-diphenylpropyl)-4-methylbenzamide
CID 1312769
6-(4-fluorophenyl)-2-methyl-6-(4-methylphenyl)hexan-3-one
CID 58378560
4-fluoro-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 26850940
1-N-[(4-fluorophenyl)methyl]-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109047255
N-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41086197
N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 123561432

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide?
The IUPAC name of N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide (CID 11554953) is N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide is Cc1ccc(C(=O)NC/C=C/CNC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide?
The InChIKey is XMKFVRIONXZIMJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H32F2N2O2/c1-22-8-10-25(11-9-22)30(36)34-21-5-4-20-33-29(35)7-3-2-6-28(23-12-16-26(31)17-13-23)24-14-18-27(32)19-15-24/h4-5,8-19,28H,2-3,6-7,20-21H2,1H3,(H,33,35)(H,34,36)/b5-4+.
What are the key properties of N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide?
N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide has a molecular weight of 490.59 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide is sourced from PubChem (CID 11554953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).