N-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide

C28H22F3N3O3 — CID 158487212

IUPACN-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide
SMILESNc1ccc(CNC(=O)c2cc(C(=O)Cc3ccc(-c4ccccc4)cc3)ccc2OC(F)(F)F)cn1
InChIInChI=1S/C28H22F3N3O3/c29-28(30,31)37-25-12-11-22(15-23(25)27(36)34-17-19-8-13-26(32)33-16-19)24(35)14-18-6-9-21(10-7-18)20-4-2-1-3-5-20/h1-13,15-16H,14,17H2,(H2,32,33)(H,34,36)
InChIKeyHIGAPEAZLIDCDS-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.58
Rot. Bonds8

About N-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide

N-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide (PubChem CID 158487212) has the molecular formula C28H22F3N3O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is N-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide
PubChem CID158487212
Molecular FormulaC28H22F3N3O3
Molecular Weight505.50 g/mol
Exact Mass505.16
IUPAC NameN-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide
SMILESNc1ccc(CNC(=O)c2cc(C(=O)Cc3ccc(-c4ccccc4)cc3)ccc2OC(F)(F)F)cn1
InChIInChI=1S/C28H22F3N3O3/c29-28(30,31)37-25-12-11-22(15-23(25)27(36)34-17-19-8-13-26(32)33-16-19)24(35)14-18-6-9-21(10-7-18)20-4-2-1-3-5-20/h1-13,15-16H,14,17H2,(H2,32,33)(H,34,36)
InChIKeyHIGAPEAZLIDCDS-UHFFFAOYSA-N
XLogP5.58
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide (CID 158487212) is N-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide is Nc1ccc(CNC(=O)c2cc(C(=O)Cc3ccc(-c4ccccc4)cc3)ccc2OC(F)(F)F)cn1.
What is the InChIKey of N-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is HIGAPEAZLIDCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O3/c29-28(30,31)37-25-12-11-22(15-23(25)27(36)34-17-19-8-13-26(32)33-16-19)24(35)14-18-6-9-21(10-7-18)20-4-2-1-3-5-20/h1-13,15-16H,14,17H2,(H2,32,33)(H,34,36).
What are the key properties of N-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide?
N-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 505.50 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-3-pyridinyl)methyl]-5-[2-(4-phenylphenyl)acetyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 158487212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).