4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile

C23H23FN4O — CID 133319319

IUPAC4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile
SMILESCOc1ccc(CN2CCC(Nc3cc(C#N)nc4ccccc34)CC2)cc1F
InChIInChI=1S/C23H23FN4O/c1-29-23-7-6-16(12-20(23)24)15-28-10-8-17(9-11-28)26-22-13-18(14-25)27-21-5-3-2-4-19(21)22/h2-7,12-13,17H,8-11,15H2,1H3,(H,26,27)
InChIKeyIEZNKUNYMDSUQG-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.33
Rot. Bonds5

About 4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile

4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile (PubChem CID 133319319) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile
PubChem CID133319319
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile
SMILESCOc1ccc(CN2CCC(Nc3cc(C#N)nc4ccccc34)CC2)cc1F
InChIInChI=1S/C23H23FN4O/c1-29-23-7-6-16(12-20(23)24)15-28-10-8-17(9-11-28)26-22-13-18(14-25)27-21-5-3-2-4-19(21)22/h2-7,12-13,17H,8-11,15H2,1H3,(H,26,27)
InChIKeyIEZNKUNYMDSUQG-UHFFFAOYSA-N
XLogP4.33
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile?
The IUPAC name of 4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile (CID 133319319) is 4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile.
What is the SMILES notation for 4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile?
The canonical SMILES for 4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile is COc1ccc(CN2CCC(Nc3cc(C#N)nc4ccccc34)CC2)cc1F.
What is the InChIKey of 4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile?
The InChIKey is IEZNKUNYMDSUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O/c1-29-23-7-6-16(12-20(23)24)15-28-10-8-17(9-11-28)26-22-13-18(14-25)27-21-5-3-2-4-19(21)22/h2-7,12-13,17H,8-11,15H2,1H3,(H,26,27).
What are the key properties of 4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile?
4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile has a molecular weight of 390.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile is sourced from PubChem (CID 133319319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).