4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde

C24H24F3N3O — CID 174518846

IUPAC4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
SMILESO=Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNCC2CCNCC2)c1
InChIInChI=1S/C24H24F3N3O/c25-24(26,27)21-6-2-5-20-22(19(15-31)14-30-23(20)21)18-4-1-3-17(11-18)13-29-12-16-7-9-28-10-8-16/h1-6,11,14-16,28-29H,7-10,12-13H2
InChIKeyXKRFRVITGUHLCZ-UHFFFAOYSA-N
MW427.47 g/mol
LogP4.82
Rot. Bonds6

About 4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde

4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde (PubChem CID 174518846) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde.

Molecular Properties

Compound Name4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
PubChem CID174518846
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
SMILESO=Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNCC2CCNCC2)c1
InChIInChI=1S/C24H24F3N3O/c25-24(26,27)21-6-2-5-20-22(19(15-31)14-30-23(20)21)18-4-1-3-17(11-18)13-29-12-16-7-9-28-10-8-16/h1-6,11,14-16,28-29H,7-10,12-13H2
InChIKeyXKRFRVITGUHLCZ-UHFFFAOYSA-N
XLogP4.82
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde?
The IUPAC name of 4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde (CID 174518846) is 4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde.
What is the SMILES notation for 4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde?
The canonical SMILES for 4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde is O=Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNCC2CCNCC2)c1.
What is the InChIKey of 4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde?
The InChIKey is XKRFRVITGUHLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O/c25-24(26,27)21-6-2-5-20-22(19(15-31)14-30-23(20)21)18-4-1-3-17(11-18)13-29-12-16-7-9-28-10-8-16/h1-6,11,14-16,28-29H,7-10,12-13H2.
What are the key properties of 4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde?
4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde has a molecular weight of 427.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde is sourced from PubChem (CID 174518846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).