3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

C20H16FN3O — CID 78869242

IUPAC3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCn1c(C(C#N)C(=O)C2CC2c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C20H16FN3O/c1-24-18-5-3-2-4-17(18)23-20(24)16(11-22)19(25)15-10-14(15)12-6-8-13(21)9-7-12/h2-9,14-16H,10H2,1H3
InChIKeyQCULCOXCOCDLBU-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.69
Rot. Bonds4

About 3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (PubChem CID 78869242) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
PubChem CID78869242
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCn1c(C(C#N)C(=O)C2CC2c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C20H16FN3O/c1-24-18-5-3-2-4-17(18)23-20(24)16(11-22)19(25)15-10-14(15)12-6-8-13(21)9-7-12/h2-9,14-16H,10H2,1H3
InChIKeyQCULCOXCOCDLBU-UHFFFAOYSA-N
XLogP3.69
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (CID 78869242) is 3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is Cn1c(C(C#N)C(=O)C2CC2c2ccc(F)cc2)nc2ccccc21.
What is the InChIKey of 3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The InChIKey is QCULCOXCOCDLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O/c1-24-18-5-3-2-4-17(18)23-20(24)16(11-22)19(25)15-10-14(15)12-6-8-13(21)9-7-12/h2-9,14-16H,10H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile has a molecular weight of 333.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 78869242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).