4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile

C27H25FN2O2 — CID 155883758

IUPAC4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3CCCC3)cc2-c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C27H25FN2O2/c1-32-15-12-19-6-10-24(26(28)16-19)23-11-9-22(27(31)30-13-2-3-14-30)17-25(23)21-7-4-20(18-29)5-8-21/h4-11,16-17H,2-3,12-15H2,1H3
InChIKeyZNVMNXQPVFNLHI-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.46
Rot. Bonds6

About 4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile

4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile (PubChem CID 155883758) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile
PubChem CID155883758
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Name4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3CCCC3)cc2-c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C27H25FN2O2/c1-32-15-12-19-6-10-24(26(28)16-19)23-11-9-22(27(31)30-13-2-3-14-30)17-25(23)21-7-4-20(18-29)5-8-21/h4-11,16-17H,2-3,12-15H2,1H3
InChIKeyZNVMNXQPVFNLHI-UHFFFAOYSA-N
XLogP5.46
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

US10723742, Example 143
CID 135339349
US10723742, Example 28
CID 135339419
US10723742, Example 22
CID 135339512
US11510915, Example 155
CID 166594674
N-benzyl-4-(2-cyanophenyl)-N-(oxolan-2-ylmethyl)benzamide
CID 44571488
US10723742, Example 37
CID 135339350
US10723742, Example 82
CID 135339357
US10723742, Example 83
CID 135339362
US10723742, Example 165
CID 135339372
US10723742, Example 127
CID 135339393
US10723742, Example 85
CID 135339404
US10723742, Example 38
CID 135339414

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile?
The IUPAC name of 4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile (CID 155883758) is 4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile?
The canonical SMILES for 4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile is COCCc1ccc(-c2ccc(C(=O)N3CCCC3)cc2-c2ccc(C#N)cc2)c(F)c1.
What is the InChIKey of 4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile?
The InChIKey is ZNVMNXQPVFNLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-32-15-12-19-6-10-24(26(28)16-19)23-11-9-22(27(31)30-13-2-3-14-30)17-25(23)21-7-4-20(18-29)5-8-21/h4-11,16-17H,2-3,12-15H2,1H3.
What are the key properties of 4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile?
4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile has a molecular weight of 428.51 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile is sourced from PubChem (CID 155883758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).