7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one

C26H22F3NO3 — CID 5350590

IUPAC7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2cccc3ccccc23)c(C(F)(F)F)oc2c(CN3CCCCC3)c(O)ccc12
InChIInChI=1S/C26H22F3NO3/c27-26(28,29)25-22(18-10-6-8-16-7-2-3-9-17(16)18)23(32)19-11-12-21(31)20(24(19)33-25)15-30-13-4-1-5-14-30/h2-3,6-12,31H,1,4-5,13-15H2
InChIKeyFMJRWYYCSDBRCI-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.32
Rot. Bonds3

About 7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one

7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one (PubChem CID 5350590) has the molecular formula C26H22F3NO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is 7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
PubChem CID5350590
Molecular FormulaC26H22F3NO3
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2cccc3ccccc23)c(C(F)(F)F)oc2c(CN3CCCCC3)c(O)ccc12
InChIInChI=1S/C26H22F3NO3/c27-26(28,29)25-22(18-10-6-8-16-7-2-3-9-17(16)18)23(32)19-11-12-21(31)20(24(19)33-25)15-30-13-4-1-5-14-30/h2-3,6-12,31H,1,4-5,13-15H2
InChIKeyFMJRWYYCSDBRCI-UHFFFAOYSA-N
XLogP6.32
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5450121
7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322217
3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449404
ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275920
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one
CID 110275701
7-hydroxy-2-methyl-3-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361809
7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399484
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450758
2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride
CID 102565190
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 23889608
3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322267
7-hydroxy-3-methyl-2-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361797

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one (CID 5350590) is 7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is O=c1c(-c2cccc3ccccc23)c(C(F)(F)F)oc2c(CN3CCCCC3)c(O)ccc12.
What is the InChIKey of 7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one?
The InChIKey is FMJRWYYCSDBRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3/c27-26(28,29)25-22(18-10-6-8-16-7-2-3-9-17(16)18)23(32)19-11-12-21(31)20(24(19)33-25)15-30-13-4-1-5-14-30/h2-3,6-12,31H,1,4-5,13-15H2.
What are the key properties of 7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one?
7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one has a molecular weight of 453.46 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5350590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).