2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine

C25H28F3N3O — CID 59644155

IUPAC2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine
SMILESCc1cc(Nc2cc(OCCCN3CCCCC3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C25H28F3N3O/c1-18-14-24(22-8-3-4-9-23(22)29-18)30-20-15-19(25(26,27)28)16-21(17-20)32-13-7-12-31-10-5-2-6-11-31/h3-4,8-9,14-17H,2,5-7,10-13H2,1H3,(H,29,30)
InChIKeyWZCIVSROCZQUDX-UHFFFAOYSA-N
MW443.51 g/mol
LogP6.56
Rot. Bonds7

About 2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine

2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine (PubChem CID 59644155) has the molecular formula C25H28F3N3O and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine
PubChem CID59644155
Molecular FormulaC25H28F3N3O
Molecular Weight443.51 g/mol
Exact Mass443.22
IUPAC Name2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine
SMILESCc1cc(Nc2cc(OCCCN3CCCCC3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C25H28F3N3O/c1-18-14-24(22-8-3-4-9-23(22)29-18)30-20-15-19(25(26,27)28)16-21(17-20)32-13-7-12-31-10-5-2-6-11-31/h3-4,8-9,14-17H,2,5-7,10-13H2,1H3,(H,29,30)
InChIKeyWZCIVSROCZQUDX-UHFFFAOYSA-N
XLogP6.56
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine?
The IUPAC name of 2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine (CID 59644155) is 2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine.
What is the SMILES notation for 2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine?
The canonical SMILES for 2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine is Cc1cc(Nc2cc(OCCCN3CCCCC3)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of 2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine?
The InChIKey is WZCIVSROCZQUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O/c1-18-14-24(22-8-3-4-9-23(22)29-18)30-20-15-19(25(26,27)28)16-21(17-20)32-13-7-12-31-10-5-2-6-11-31/h3-4,8-9,14-17H,2,5-7,10-13H2,1H3,(H,29,30).
What are the key properties of 2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine?
2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine has a molecular weight of 443.51 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine is sourced from PubChem (CID 59644155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).