N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide

C28H38F2N2O2 — CID 23388428

IUPACN-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide
SMILESCC(C)CC(C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C1CCOCC1
InChIInChI=1S/C28H38F2N2O2/c1-20(2)19-27(32(3)25-14-17-34-18-15-25)28(33)31-16-4-5-26(21-6-10-23(29)11-7-21)22-8-12-24(30)13-9-22/h6-13,20,25-27H,4-5,14-19H2,1-3H3,(H,31,33)
InChIKeyHOBCGWLTRQGAKQ-UHFFFAOYSA-N
MW472.62 g/mol
LogP5.52
Rot. Bonds11

About N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide

N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide (PubChem CID 23388428) has the molecular formula C28H38F2N2O2 and a molecular weight of 472.62 g/mol. Its IUPAC name is N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide.

Molecular Properties

Compound NameN-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide
PubChem CID23388428
Molecular FormulaC28H38F2N2O2
Molecular Weight472.62 g/mol
Exact Mass472.29
IUPAC NameN-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide
SMILESCC(C)CC(C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C1CCOCC1
InChIInChI=1S/C28H38F2N2O2/c1-20(2)19-27(32(3)25-14-17-34-18-15-25)28(33)31-16-4-5-26(21-6-10-23(29)11-7-21)22-8-12-24(30)13-9-22/h6-13,20,25-27H,4-5,14-19H2,1-3H3,(H,31,33)
InChIKeyHOBCGWLTRQGAKQ-UHFFFAOYSA-N
XLogP5.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide?
The IUPAC name of N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide (CID 23388428) is N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide.
What is the SMILES notation for N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide?
The canonical SMILES for N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide is CC(C)CC(C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C1CCOCC1.
What is the InChIKey of N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide?
The InChIKey is HOBCGWLTRQGAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N2O2/c1-20(2)19-27(32(3)25-14-17-34-18-15-25)28(33)31-16-4-5-26(21-6-10-23(29)11-7-21)22-8-12-24(30)13-9-22/h6-13,20,25-27H,4-5,14-19H2,1-3H3,(H,31,33).
What are the key properties of N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide?
N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide has a molecular weight of 472.62 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide is sourced from PubChem (CID 23388428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).