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

C36H26F3N3O3 — CID 67001660

IUPAC[amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)c1ccc(-c2nc3ccnc(-c4ccc(OCc5ccccc5)cc4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C36H26F3N3O3/c37-36(38,39)35(43)45-34(40)27-13-11-26(12-14-27)33-29(24-9-5-2-6-10-24)21-30-31(42-33)19-20-41-32(30)25-15-17-28(18-16-25)44-22-23-7-3-1-4-8-23/h1-21,34H,22,40H2
InChIKeyHGDDVOQLBGHGNG-UHFFFAOYSA-N
MW605.62 g/mol
LogP8.27
Rot. Bonds8

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

[amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate (PubChem CID 67001660) has the molecular formula C36H26F3N3O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is [amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
PubChem CID67001660
Molecular FormulaC36H26F3N3O3
Molecular Weight605.62 g/mol
Exact Mass605.19
IUPAC Name[amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)c1ccc(-c2nc3ccnc(-c4ccc(OCc5ccccc5)cc4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C36H26F3N3O3/c37-36(38,39)35(43)45-34(40)27-13-11-26(12-14-27)33-29(24-9-5-2-6-10-24)21-30-31(42-33)19-20-41-32(30)25-15-17-28(18-16-25)44-22-23-7-3-1-4-8-23/h1-21,34H,22,40H2
InChIKeyHGDDVOQLBGHGNG-UHFFFAOYSA-N
XLogP8.27
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
The IUPAC name of [amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate (CID 67001660) is [amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate is NC(OC(=O)C(F)(F)F)c1ccc(-c2nc3ccnc(-c4ccc(OCc5ccccc5)cc4)c3cc2-c2ccccc2)cc1.
What is the InChIKey of [amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
The InChIKey is HGDDVOQLBGHGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F3N3O3/c37-36(38,39)35(43)45-34(40)27-13-11-26(12-14-27)33-29(24-9-5-2-6-10-24)21-30-31(42-33)19-20-41-32(30)25-15-17-28(18-16-25)44-22-23-7-3-1-4-8-23/h1-21,34H,22,40H2.
What are the key properties of [amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
[amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate has a molecular weight of 605.62 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67001660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).