N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide

C28H38F2N2O — CID 18418760

IUPACN-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide
SMILESCC(C)C(NCC1CCCCC1)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H38F2N2O/c1-20(2)27(32-19-21-7-4-3-5-8-21)28(33)31-18-6-9-26(22-10-14-24(29)15-11-22)23-12-16-25(30)17-13-23/h10-17,20-21,26-27,32H,3-9,18-19H2,1-2H3,(H,31,33)
InChIKeyJKNFNFBDRCYUIU-UHFFFAOYSA-N
MW456.62 g/mol
LogP6.19
Rot. Bonds11

About N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide

N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide (PubChem CID 18418760) has the molecular formula C28H38F2N2O and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide.

Molecular Properties

Compound NameN-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide
PubChem CID18418760
Molecular FormulaC28H38F2N2O
Molecular Weight456.62 g/mol
Exact Mass456.30
IUPAC NameN-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide
SMILESCC(C)C(NCC1CCCCC1)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H38F2N2O/c1-20(2)27(32-19-21-7-4-3-5-8-21)28(33)31-18-6-9-26(22-10-14-24(29)15-11-22)23-12-16-25(30)17-13-23/h10-17,20-21,26-27,32H,3-9,18-19H2,1-2H3,(H,31,33)
InChIKeyJKNFNFBDRCYUIU-UHFFFAOYSA-N
XLogP6.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide?
The IUPAC name of N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide (CID 18418760) is N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide.
What is the SMILES notation for N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide?
The canonical SMILES for N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide is CC(C)C(NCC1CCCCC1)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide?
The InChIKey is JKNFNFBDRCYUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N2O/c1-20(2)27(32-19-21-7-4-3-5-8-21)28(33)31-18-6-9-26(22-10-14-24(29)15-11-22)23-12-16-25(30)17-13-23/h10-17,20-21,26-27,32H,3-9,18-19H2,1-2H3,(H,31,33).
What are the key properties of N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide?
N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide has a molecular weight of 456.62 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide is sourced from PubChem (CID 18418760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).