2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile

C29H31FN2O — CID 143621100

IUPAC2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile
SMILESCNCCCCC(=O)c1ccc(-c2ccccc2C#N)cc1CCCCc1cccc(F)c1
InChIInChI=1S/C29H31FN2O/c1-32-18-7-6-15-29(33)28-17-16-24(27-14-5-4-12-25(27)21-31)20-23(28)11-3-2-9-22-10-8-13-26(30)19-22/h4-5,8,10,12-14,16-17,19-20,32H,2-3,6-7,9,11,15,18H2,1H3
InChIKeyRYZCFYCCSYJCCJ-UHFFFAOYSA-N
MW442.58 g/mol
LogP6.50
Rot. Bonds12

About 2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile

2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile (PubChem CID 143621100) has the molecular formula C29H31FN2O and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile
PubChem CID143621100
Molecular FormulaC29H31FN2O
Molecular Weight442.58 g/mol
Exact Mass442.24
IUPAC Name2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile
SMILESCNCCCCC(=O)c1ccc(-c2ccccc2C#N)cc1CCCCc1cccc(F)c1
InChIInChI=1S/C29H31FN2O/c1-32-18-7-6-15-29(33)28-17-16-24(27-14-5-4-12-25(27)21-31)20-23(28)11-3-2-9-22-10-8-13-26(30)19-22/h4-5,8,10,12-14,16-17,19-20,32H,2-3,6-7,9,11,15,18H2,1H3
InChIKeyRYZCFYCCSYJCCJ-UHFFFAOYSA-N
XLogP6.50
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.50
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 2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile?
The IUPAC name of 2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile (CID 143621100) is 2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile is CNCCCCC(=O)c1ccc(-c2ccccc2C#N)cc1CCCCc1cccc(F)c1.
What is the InChIKey of 2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile?
The InChIKey is RYZCFYCCSYJCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O/c1-32-18-7-6-15-29(33)28-17-16-24(27-14-5-4-12-25(27)21-31)20-23(28)11-3-2-9-22-10-8-13-26(30)19-22/h4-5,8,10,12-14,16-17,19-20,32H,2-3,6-7,9,11,15,18H2,1H3.
What are the key properties of 2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile?
2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile has a molecular weight of 442.58 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-fluorophenyl)butyl]-4-[5-(methylamino)pentanoyl]phenyl]benzonitrile is sourced from PubChem (CID 143621100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).