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2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile

C29H24F2N4O — CID 134180099

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
SMILESCC(=O)c1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H24F2N4O/c1-17(36)28-19(15-32)3-2-4-24(28)18-5-6-27-25(13-18)29(35-9-7-23(33)8-10-35)26(16-34-27)20-11-21(30)14-22(31)12-20/h2-6,11-14,16,23H,7-10,33H2,1H3
InChIKeyKRDQFQHBAMCOER-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.85
Rot. Bonds4

About 2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile

2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile (PubChem CID 134180099) has the molecular formula C29H24F2N4O and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
PubChem CID134180099
Molecular FormulaC29H24F2N4O
Molecular Weight482.53 g/mol
Exact Mass482.19
IUPAC Name2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
SMILESCC(=O)c1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H24F2N4O/c1-17(36)28-19(15-32)3-2-4-24(28)18-5-6-27-25(13-18)29(35-9-7-23(33)8-10-35)26(16-34-27)20-11-21(30)14-22(31)12-20/h2-6,11-14,16,23H,7-10,33H2,1H3
InChIKeyKRDQFQHBAMCOER-UHFFFAOYSA-N
XLogP5.85
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile?
The IUPAC name of 2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile (CID 134180099) is 2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile.
What is the SMILES notation for 2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile?
The canonical SMILES for 2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile is CC(=O)c1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of 2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile?
The InChIKey is KRDQFQHBAMCOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O/c1-17(36)28-19(15-32)3-2-4-24(28)18-5-6-27-25(13-18)29(35-9-7-23(33)8-10-35)26(16-34-27)20-11-21(30)14-22(31)12-20/h2-6,11-14,16,23H,7-10,33H2,1H3.
What are the key properties of 2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile?
2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile has a molecular weight of 482.53 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile is sourced from PubChem (CID 134180099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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