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

C27H22F2N4 — CID 140837102

IUPAC3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1
InChIInChI=1S/C27H22F2N4/c28-21-11-20(12-22(29)14-21)25-16-32-26-5-4-19(18-3-1-2-17(10-18)15-30)13-24(26)27(25)33-8-6-23(31)7-9-33/h1-5,10-14,16,23H,6-9,31H2
InChIKeyXZPVJOHSMQBKNV-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.65
Rot. Bonds3

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

3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile (PubChem CID 140837102) has the molecular formula C27H22F2N4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
PubChem CID140837102
Molecular FormulaC27H22F2N4
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1
InChIInChI=1S/C27H22F2N4/c28-21-11-20(12-22(29)14-21)25-16-32-26-5-4-19(18-3-1-2-17(10-18)15-30)13-24(26)27(25)33-8-6-23(31)7-9-33/h1-5,10-14,16,23H,6-9,31H2
InChIKeyXZPVJOHSMQBKNV-UHFFFAOYSA-N
XLogP5.65
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile (CID 140837102) is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile is N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile?
The InChIKey is XZPVJOHSMQBKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4/c28-21-11-20(12-22(29)14-21)25-16-32-26-5-4-19(18-3-1-2-17(10-18)15-30)13-24(26)27(25)33-8-6-23(31)7-9-33/h1-5,10-14,16,23H,6-9,31H2.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile?
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile has a molecular weight of 440.50 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile is sourced from PubChem (CID 140837102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).