3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid

C36H31F3N6O3 — CID 11714410

IUPAC3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5cn(-c6ccccn6)cn5)CC4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C34H30N6O.C2HF3O2/c41-34-29-20-28(25-6-2-1-3-7-25)33(38-30(29)13-17-36-34)27-11-9-24(10-12-27)21-39-18-14-26(15-19-39)31-22-40(23-37-31)32-8-4-5-16-35-32;3-2(4,5)1(6)7/h1-13,16-17,20,22-23,26H,14-15,18-19,21H2,(H,36,41);(H,6,7)
InChIKeyQZWLWEKIJDGWNA-UHFFFAOYSA-N
MW652.68 g/mol
LogP6.85
Rot. Bonds6

About 3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid

3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 11714410) has the molecular formula C36H31F3N6O3 and a molecular weight of 652.68 g/mol. Its IUPAC name is 3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID11714410
Molecular FormulaC36H31F3N6O3
Molecular Weight652.68 g/mol
Exact Mass652.24
IUPAC Name3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5cn(-c6ccccn6)cn5)CC4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C34H30N6O.C2HF3O2/c41-34-29-20-28(25-6-2-1-3-7-25)33(38-30(29)13-17-36-34)27-11-9-24(10-12-27)21-39-18-14-26(15-19-39)31-22-40(23-37-31)32-8-4-5-16-35-32;3-2(4,5)1(6)7/h1-13,16-17,20,22-23,26H,14-15,18-19,21H2,(H,36,41);(H,6,7)
InChIKeyQZWLWEKIJDGWNA-UHFFFAOYSA-N
XLogP6.85
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.68
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
CID 11527531
2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
CID 11527352
3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 11663661
3-phenyl-2-[4-[[4-(5-pyridin-2-yltetrazol-2-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 11607100
1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-N-pyrazin-2-ylpiperidine-4-carboxamide
CID 11621519
2-[4-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-ylmethyl)phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
CID 143309013
3-phenyl-2-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 177349433
2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
CID 177349423
2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
CID 11534157
1-[(3R)-1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]pyrrolidin-3-yl]-3-phenylurea
CID 59846146
2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
CID 11555530
4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile
CID 177349912

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid (CID 11714410) is 3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5cn(-c6ccccn6)cn5)CC4)cc3)c(-c3ccccc3)cc12.
What is the InChIKey of 3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is QZWLWEKIJDGWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O.C2HF3O2/c41-34-29-20-28(25-6-2-1-3-7-25)33(38-30(29)13-17-36-34)27-11-9-24(10-12-27)21-39-18-14-26(15-19-39)31-22-40(23-37-31)32-8-4-5-16-35-32;3-2(4,5)1(6)7/h1-13,16-17,20,22-23,26H,14-15,18-19,21H2,(H,36,41);(H,6,7).
What are the key properties of 3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?
3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 652.68 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11714410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).