[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate

C36H28F3N3O3 — CID 87232590

IUPAC[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2nc3ccnc(-c4ccc(OCc5ccccc5)cc4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C34H27N3O.C2HF3O2/c35-22-24-11-13-28(14-12-24)34-30(26-9-5-2-6-10-26)21-31-32(37-34)19-20-36-33(31)27-15-17-29(18-16-27)38-23-25-7-3-1-4-8-25;3-2(4,5)1(6)7/h1-21H,22-23,35H2;(H,6,7)
InChIKeyBXEMIWOQPQQZEQ-UHFFFAOYSA-N
MW607.63 g/mol
LogP6.25
Rot. Bonds7

About [4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate

[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate (PubChem CID 87232590) has the molecular formula C36H28F3N3O3 and a molecular weight of 607.63 g/mol. Its IUPAC name is [4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
PubChem CID87232590
Molecular FormulaC36H28F3N3O3
Molecular Weight607.63 g/mol
Exact Mass607.21
IUPAC Name[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2nc3ccnc(-c4ccc(OCc5ccccc5)cc4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C34H27N3O.C2HF3O2/c35-22-24-11-13-28(14-12-24)34-30(26-9-5-2-6-10-26)21-31-32(37-34)19-20-36-33(31)27-15-17-29(18-16-27)38-23-25-7-3-1-4-8-25;3-2(4,5)1(6)7/h1-21H,22-23,35H2;(H,6,7)
InChIKeyBXEMIWOQPQQZEQ-UHFFFAOYSA-N
XLogP6.25
TPSA102.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
CID 67001660
[4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
CID 88959334
[4-[5-[2-[4-(azaniumylmethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524189
[4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
CID 162327880
[4-[3-phenyl-5-(3-pyrazin-4-ium-2-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)
CID 87232423
[4-[5-[4-(2-hydroxyethylcarbamoyl)phenyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524736
[4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
CID 88959305
[4-[5-[5-(hydroxymethyl)-2H-triazol-4-yl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524870
[4-[5-[[[4-(azaniumylmethyl)benzoyl]amino]methyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524501
1H-indol-5-yl-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methyl]azanium;2,2,2-trifluoroacetate
CID 87423124
[4-[3-phenyl-5-(pyridin-2-ylmethylcarbamoyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 140597105
[4-[3-phenyl-5-(2-pyridin-1-ium-4-ylethyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524866

Frequently Asked Questions

What is the IUPAC name of [4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate (CID 87232590) is [4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2nc3ccnc(-c4ccc(OCc5ccccc5)cc4)c3cc2-c2ccccc2)cc1.
What is the InChIKey of [4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate?
The InChIKey is BXEMIWOQPQQZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O.C2HF3O2/c35-22-24-11-13-28(14-12-24)34-30(26-9-5-2-6-10-26)21-31-32(37-34)19-20-36-33(31)27-15-17-29(18-16-27)38-23-25-7-3-1-4-8-25;3-2(4,5)1(6)7/h1-21H,22-23,35H2;(H,6,7).
What are the key properties of [4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate?
[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate has a molecular weight of 607.63 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87232590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).