N-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol

C25H32F3N5O3 — CID 155751780

IUPACN-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol
SMILESCO.Nc1cc(N2CCOCC2)c(NC(=O)c2cccc(C(F)(F)F)n2)cc1/C=N/C1CCCCC1
InChIInChI=1S/C24H28F3N5O2.CH4O/c25-24(26,27)22-8-4-7-19(30-22)23(33)31-20-13-16(15-29-17-5-2-1-3-6-17)18(28)14-21(20)32-9-11-34-12-10-32;1-2/h4,7-8,13-15,17H,1-3,5-6,9-12,28H2,(H,31,33);2H,1H3/b29-15+;
InChIKeyQBSTZCVHOUTSDG-GZPZNDDGSA-N
MW507.56 g/mol
LogP4.13
Rot. Bonds5

About N-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol

N-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol (PubChem CID 155751780) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is N-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol.

Molecular Properties

Compound NameN-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol
PubChem CID155751780
Molecular FormulaC25H32F3N5O3
Molecular Weight507.56 g/mol
Exact Mass507.25
IUPAC NameN-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol
SMILESCO.Nc1cc(N2CCOCC2)c(NC(=O)c2cccc(C(F)(F)F)n2)cc1/C=N/C1CCCCC1
InChIInChI=1S/C24H28F3N5O2.CH4O/c25-24(26,27)22-8-4-7-19(30-22)23(33)31-20-13-16(15-29-17-5-2-1-3-6-17)18(28)14-21(20)32-9-11-34-12-10-32;1-2/h4,7-8,13-15,17H,1-3,5-6,9-12,28H2,(H,31,33);2H,1H3/b29-15+;
InChIKeyQBSTZCVHOUTSDG-GZPZNDDGSA-N
XLogP4.13
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol?
The IUPAC name of N-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol (CID 155751780) is N-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol.
What is the SMILES notation for N-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol?
The canonical SMILES for N-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol is CO.Nc1cc(N2CCOCC2)c(NC(=O)c2cccc(C(F)(F)F)n2)cc1/C=N/C1CCCCC1.
What is the InChIKey of N-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol?
The InChIKey is QBSTZCVHOUTSDG-GZPZNDDGSA-N. The full InChI is InChI=1S/C24H28F3N5O2.CH4O/c25-24(26,27)22-8-4-7-19(30-22)23(33)31-20-13-16(15-29-17-5-2-1-3-6-17)18(28)14-21(20)32-9-11-34-12-10-32;1-2/h4,7-8,13-15,17H,1-3,5-6,9-12,28H2,(H,31,33);2H,1H3/b29-15+;.
What are the key properties of N-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol?
N-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol has a molecular weight of 507.56 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(cyclohexyliminomethyl)-2-morpholin-4-ylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol is sourced from PubChem (CID 155751780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).