6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine

C25H25ClF3N3O — CID 162643257

IUPAC6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine
SMILESFc1cc(F)c(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1F
InChIInChI=1S/C25H25ClF3N3O/c26-18-4-6-24-20(14-18)25(30-7-1-2-8-32-9-11-33-12-10-32)15-19(31-24)5-3-17-13-22(28)23(29)16-21(17)27/h3-6,13-16H,1-2,7-12H2,(H,30,31)/b5-3+
InChIKeyRINBLLFHJUOLSS-HWKANZROSA-N
MW475.94 g/mol
LogP6.00
Rot. Bonds8

About 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine

6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine (PubChem CID 162643257) has the molecular formula C25H25ClF3N3O and a molecular weight of 475.94 g/mol. Its IUPAC name is 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine
PubChem CID162643257
Molecular FormulaC25H25ClF3N3O
Molecular Weight475.94 g/mol
Exact Mass475.16
IUPAC Name6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine
SMILESFc1cc(F)c(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1F
InChIInChI=1S/C25H25ClF3N3O/c26-18-4-6-24-20(14-18)25(30-7-1-2-8-32-9-11-33-12-10-32)15-19(31-24)5-3-17-13-22(28)23(29)16-21(17)27/h3-6,13-16H,1-2,7-12H2,(H,30,31)/b5-3+
InChIKeyRINBLLFHJUOLSS-HWKANZROSA-N
XLogP6.00
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine?
The IUPAC name of 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine (CID 162643257) is 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine.
What is the SMILES notation for 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine?
The canonical SMILES for 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine is Fc1cc(F)c(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1F.
What is the InChIKey of 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine?
The InChIKey is RINBLLFHJUOLSS-HWKANZROSA-N. The full InChI is InChI=1S/C25H25ClF3N3O/c26-18-4-6-24-20(14-18)25(30-7-1-2-8-32-9-11-33-12-10-32)15-19(31-24)5-3-17-13-22(28)23(29)16-21(17)27/h3-6,13-16H,1-2,7-12H2,(H,30,31)/b5-3+.
What are the key properties of 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine?
6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine has a molecular weight of 475.94 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]quinolin-4-amine is sourced from PubChem (CID 162643257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).