1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile

C23H18F2N2O — CID 154493143

IUPAC1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(C(=O)C(c2ccccc2F)C2(C#N)CC2)c2ccccc2F)CC1
InChIInChI=1S/C23H18F2N2O/c24-17-7-3-1-5-15(17)19(22(13-26)9-10-22)21(28)20(23(14-27)11-12-23)16-6-2-4-8-18(16)25/h1-8,19-20H,9-12H2
InChIKeyWJXQIKVRRSESFZ-UHFFFAOYSA-N
MW376.41 g/mol
LogP5.01
Rot. Bonds6

About 1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile

1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile (PubChem CID 154493143) has the molecular formula C23H18F2N2O and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile
PubChem CID154493143
Molecular FormulaC23H18F2N2O
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(C(=O)C(c2ccccc2F)C2(C#N)CC2)c2ccccc2F)CC1
InChIInChI=1S/C23H18F2N2O/c24-17-7-3-1-5-15(17)19(22(13-26)9-10-22)21(28)20(23(14-27)11-12-23)16-6-2-4-8-18(16)25/h1-8,19-20H,9-12H2
InChIKeyWJXQIKVRRSESFZ-UHFFFAOYSA-N
XLogP5.01
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile
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1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
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1-[amino-(2,5-difluorophenyl)methyl]cyclopropane-1-carbonitrile
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3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile
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1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
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N-[cyano-(2-fluorophenyl)methyl]cyclopropanecarboxamide
CID 82114013
2-(4-benzoylpiperazin-1-yl)-2-(2-fluorophenyl)acetonitrile
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CID 79137313

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile (CID 154493143) is 1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile is N#CC1(C(C(=O)C(c2ccccc2F)C2(C#N)CC2)c2ccccc2F)CC1.
What is the InChIKey of 1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile?
The InChIKey is WJXQIKVRRSESFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O/c24-17-7-3-1-5-15(17)19(22(13-26)9-10-22)21(28)20(23(14-27)11-12-23)16-6-2-4-8-18(16)25/h1-8,19-20H,9-12H2.
What are the key properties of 1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile?
1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile has a molecular weight of 376.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 154493143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).