N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide

C38H48F2N2O3 — CID 11707131

IUPACN-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide
SMILESCOc1c(C(C)(C)C)cc(C(=O)NC/C=C/CNC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1C(C)(C)C
InChIInChI=1S/C38H48F2N2O3/c1-37(2,3)32-24-28(25-33(35(32)45-7)38(4,5)6)36(44)42-23-11-10-22-41-34(43)13-9-8-12-31(26-14-18-29(39)19-15-26)27-16-20-30(40)21-17-27/h10-11,14-21,24-25,31H,8-9,12-13,22-23H2,1-7H3,(H,41,43)(H,42,44)/b11-10+
InChIKeyKDVQHRNINBYVGU-ZHACJKMWSA-N
MW618.81 g/mol
LogP8.36
Rot. Bonds13

About N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide

N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide (PubChem CID 11707131) has the molecular formula C38H48F2N2O3 and a molecular weight of 618.81 g/mol. Its IUPAC name is N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide
PubChem CID11707131
Molecular FormulaC38H48F2N2O3
Molecular Weight618.81 g/mol
Exact Mass618.36
IUPAC NameN-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide
SMILESCOc1c(C(C)(C)C)cc(C(=O)NC/C=C/CNC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1C(C)(C)C
InChIInChI=1S/C38H48F2N2O3/c1-37(2,3)32-24-28(25-33(35(32)45-7)38(4,5)6)36(44)42-23-11-10-22-41-34(43)13-9-8-12-31(26-14-18-29(39)19-15-26)27-16-20-30(40)21-17-27/h10-11,14-21,24-25,31H,8-9,12-13,22-23H2,1-7H3,(H,41,43)(H,42,44)/b11-10+
InChIKeyKDVQHRNINBYVGU-ZHACJKMWSA-N
XLogP8.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-4-methylbenzamide
CID 11554953
3,5-ditert-butyl-N-[(E)-4-(hexanoylamino)but-2-enyl]-4-methylbenzamide
CID 143274591
ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 11707403
N-[(E)-4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide
CID 11720839
1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one
CID 10371656
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-3,4,5-trimethoxybenzamide
CID 55751531
N-[3-(4-fluoroanilino)-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191634
N-[4,4-bis(4-fluorophenyl)butyl]-2-(methylamino)acetamide
CID 18418681
N-butanoyl-6,6-bis(4-fluorophenyl)-N-propylhexanamide
CID 142948838
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]-3,5-ditert-butyl-4-methoxybenzamide?
The IUPAC name of N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide (CID 11707131) is N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide.
What is the SMILES notation for N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide?
The canonical SMILES for N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide is COc1c(C(C)(C)C)cc(C(=O)NC/C=C/CNC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1C(C)(C)C.
What is the InChIKey of N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide?
The InChIKey is KDVQHRNINBYVGU-ZHACJKMWSA-N. The full InChI is InChI=1S/C38H48F2N2O3/c1-37(2,3)32-24-28(25-33(35(32)45-7)38(4,5)6)36(44)42-23-11-10-22-41-34(43)13-9-8-12-31(26-14-18-29(39)19-15-26)27-16-20-30(40)21-17-27/h10-11,14-21,24-25,31H,8-9,12-13,22-23H2,1-7H3,(H,41,43)(H,42,44)/b11-10+.
What are the key properties of N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide?
N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide has a molecular weight of 618.81 g/mol, XLogP of 8.36, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-methoxybenzamide is sourced from PubChem (CID 11707131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).