N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine

C28H21F3N2O — CID 102189452

IUPACN-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine
SMILESCOc1ccc(-c2cnc(NCc3ccccc3)c(C#Cc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C28H21F3N2O/c1-34-26-15-11-22(12-16-26)24-17-23(10-7-20-8-13-25(14-9-20)28(29,30)31)27(33-19-24)32-18-21-5-3-2-4-6-21/h2-6,8-9,11-17,19H,18H2,1H3,(H,32,33)
InChIKeyXURVGNURNHSQCO-UHFFFAOYSA-N
MW458.48 g/mol
LogP6.79
Rot. Bonds5

About N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine

N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine (PubChem CID 102189452) has the molecular formula C28H21F3N2O and a molecular weight of 458.48 g/mol. Its IUPAC name is N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine
PubChem CID102189452
Molecular FormulaC28H21F3N2O
Molecular Weight458.48 g/mol
Exact Mass458.16
IUPAC NameN-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine
SMILESCOc1ccc(-c2cnc(NCc3ccccc3)c(C#Cc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C28H21F3N2O/c1-34-26-15-11-22(12-16-26)24-17-23(10-7-20-8-13-25(14-9-20)28(29,30)31)27(33-19-24)32-18-21-5-3-2-4-6-21/h2-6,8-9,11-17,19H,18H2,1H3,(H,32,33)
InChIKeyXURVGNURNHSQCO-UHFFFAOYSA-N
XLogP6.79
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine?
The IUPAC name of N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine (CID 102189452) is N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine.
What is the SMILES notation for N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine?
The canonical SMILES for N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine is COc1ccc(-c2cnc(NCc3ccccc3)c(C#Cc3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine?
The InChIKey is XURVGNURNHSQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O/c1-34-26-15-11-22(12-16-26)24-17-23(10-7-20-8-13-25(14-9-20)28(29,30)31)27(33-19-24)32-18-21-5-3-2-4-6-21/h2-6,8-9,11-17,19H,18H2,1H3,(H,32,33).
What are the key properties of N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine?
N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine has a molecular weight of 458.48 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-methoxyphenyl)-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-amine is sourced from PubChem (CID 102189452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).