N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C26H24F3N5O3 — CID 117076818

IUPACN-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2nccn2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)cc1
InChIInChI=1S/C24H23N5O.C2HF3O2/c1-2-4-19(5-3-1)24-26-12-13-29(24)22-10-11-25-23(18-22)27-20-6-8-21(9-7-20)28-14-16-30-17-15-28;3-2(4,5)1(6)7/h1-13,18H,14-17H2,(H,25,27);(H,6,7)
InChIKeyYBQLACOPBMBZHH-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.15
Rot. Bonds5

About N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117076818) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117076818
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2nccn2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)cc1
InChIInChI=1S/C24H23N5O.C2HF3O2/c1-2-4-19(5-3-1)24-26-12-13-29(24)22-10-11-25-23(18-22)27-20-6-8-21(9-7-20)28-14-16-30-17-15-28;3-2(4,5)1(6)7/h1-13,18H,14-17H2,(H,25,27);(H,6,7)
InChIKeyYBQLACOPBMBZHH-UHFFFAOYSA-N
XLogP5.15
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 117076818) is N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2nccn2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YBQLACOPBMBZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O.C2HF3O2/c1-2-4-19(5-3-1)24-26-12-13-29(24)22-10-11-25-23(18-22)27-20-6-8-21(9-7-20)28-14-16-30-17-15-28;3-2(4,5)1(6)7/h1-13,18H,14-17H2,(H,25,27);(H,6,7).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 511.50 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-4-(2-phenylimidazol-1-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).