2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C30H27F3N4O4 — CID 160960323

IUPAC2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1c(C2CCCNC2)cc(-c2c(O)cccc2OCc2ccc3ccccc3c2)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26N4O2.C2HF3O2/c29-15-23-22(21-7-4-12-31-16-21)14-24(32-28(23)30)27-25(33)8-3-9-26(27)34-17-18-10-11-19-5-1-2-6-20(19)13-18;3-2(4,5)1(6)7/h1-3,5-6,8-11,13-14,21,31,33H,4,7,12,16-17H2,(H2,30,32);(H,6,7)
InChIKeyALAAIGURYNDACC-UHFFFAOYSA-N
MW564.56 g/mol
LogP5.74
Rot. Bonds5

About 2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 160960323) has the molecular formula C30H27F3N4O4 and a molecular weight of 564.56 g/mol. Its IUPAC name is 2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID160960323
Molecular FormulaC30H27F3N4O4
Molecular Weight564.56 g/mol
Exact Mass564.20
IUPAC Name2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1c(C2CCCNC2)cc(-c2c(O)cccc2OCc2ccc3ccccc3c2)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26N4O2.C2HF3O2/c29-15-23-22(21-7-4-12-31-16-21)14-24(32-28(23)30)27-25(33)8-3-9-26(27)34-17-18-10-11-19-5-1-2-6-20(19)13-18;3-2(4,5)1(6)7/h1-3,5-6,8-11,13-14,21,31,33H,4,7,12,16-17H2,(H2,30,32);(H,6,7)
InChIKeyALAAIGURYNDACC-UHFFFAOYSA-N
XLogP5.74
TPSA141.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 169430295
2-amino-6-(2-hydroxy-6-phenylmethoxyphenyl)-4-piperidin-3-ylpyridine-3-carbaldehyde;hydrochloride
CID 135550596
3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol
CID 136634040
2-[6-amino-5-(hydroxymethyl)-4-piperidin-3-yl-2-pyridinyl]-3-phenylmethoxyphenol;methane
CID 157188587
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-phenylmethoxyphenol
CID 142686963
2-amino-6-(2-hydroxyphenyl)-4-piperidin-3-ylpyridine-3-carbonitrile;hydrochloride
CID 135550626
2-amino-6-[2-(cyclohexylmethoxy)-6-hydroxyphenyl]-4-piperidin-4-ylpyridine-3-carbonitrile
CID 136916075
2-amino-6-[2-hydroxy-6-(oxolan-2-ylmethoxy)phenyl]-4-piperidin-4-ylpyridine-3-carbonitrile;hydrochloride
CID 162307678
2-[6-amino-5-(hydroxymethyl)-4-piperidin-3-yl-2-pyridinyl]-3-(2,2-dimethylpropoxy)phenol
CID 135453352
2-amino-6-[2-hydroxy-6-(2-methylpropoxy)phenyl]-4-piperidin-4-ylpyridine-3-carbonitrile;hydrochloride
CID 162324206
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-(cyclopropylmethoxy)phenol
CID 135481185
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-(cyclopropylmethoxy)phenol;hydrochloride
CID 142686934

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 160960323) is 2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1c(C2CCCNC2)cc(-c2c(O)cccc2OCc2ccc3ccccc3c2)nc1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ALAAIGURYNDACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2.C2HF3O2/c29-15-23-22(21-7-4-12-31-16-21)14-24(32-28(23)30)27-25(33)8-3-9-26(27)34-17-18-10-11-19-5-1-2-6-20(19)13-18;3-2(4,5)1(6)7/h1-3,5-6,8-11,13-14,21,31,33H,4,7,12,16-17H2,(H2,30,32);(H,6,7).
What are the key properties of 2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 564.56 g/mol, XLogP of 5.74, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160960323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).