6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine

C26H27ClF3N3O2 — CID 162664031

IUPAC6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine
SMILESFC(F)(F)Oc1ccc(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C26H27ClF3N3O2/c27-20-6-10-24-23(17-20)25(31-11-1-2-12-33-13-15-34-16-14-33)18-21(32-24)7-3-19-4-8-22(9-5-19)35-26(28,29)30/h3-10,17-18H,1-2,11-16H2,(H,31,32)/b7-3+
InChIKeyYKURAXCQEDAMAE-XVNBXDOJSA-N
MW505.97 g/mol
LogP6.48
Rot. Bonds9

About 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine

6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine (PubChem CID 162664031) has the molecular formula C26H27ClF3N3O2 and a molecular weight of 505.97 g/mol. Its IUPAC name is 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine
PubChem CID162664031
Molecular FormulaC26H27ClF3N3O2
Molecular Weight505.97 g/mol
Exact Mass505.17
IUPAC Name6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine
SMILESFC(F)(F)Oc1ccc(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C26H27ClF3N3O2/c27-20-6-10-24-23(17-20)25(31-11-1-2-12-33-13-15-34-16-14-33)18-21(32-24)7-3-19-4-8-22(9-5-19)35-26(28,29)30/h3-10,17-18H,1-2,11-16H2,(H,31,32)/b7-3+
InChIKeyYKURAXCQEDAMAE-XVNBXDOJSA-N
XLogP6.48
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine?
The IUPAC name of 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine (CID 162664031) is 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine.
What is the SMILES notation for 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine?
The canonical SMILES for 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine is FC(F)(F)Oc1ccc(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine?
The InChIKey is YKURAXCQEDAMAE-XVNBXDOJSA-N. The full InChI is InChI=1S/C26H27ClF3N3O2/c27-20-6-10-24-23(17-20)25(31-11-1-2-12-33-13-15-34-16-14-33)18-21(32-24)7-3-19-4-8-22(9-5-19)35-26(28,29)30/h3-10,17-18H,1-2,11-16H2,(H,31,32)/b7-3+.
What are the key properties of 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine?
6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine has a molecular weight of 505.97 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-4-amine is sourced from PubChem (CID 162664031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).