2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde

C26H27FN2O2 — CID 155042075

IUPAC2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde
SMILESCN(C)Cc1cc(-c2cccc3cc(C(=O)N4CCCC(F)C4)ccc23)ccc1C=O
InChIInChI=1S/C26H27FN2O2/c1-28(2)15-22-14-19(8-9-21(22)17-30)24-7-3-5-18-13-20(10-11-25(18)24)26(31)29-12-4-6-23(27)16-29/h3,5,7-11,13-14,17,23H,4,6,12,15-16H2,1-2H3
InChIKeyJIYLTKMEXGVZIL-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.95
Rot. Bonds5

About 2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde

2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde (PubChem CID 155042075) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde
PubChem CID155042075
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde
SMILESCN(C)Cc1cc(-c2cccc3cc(C(=O)N4CCCC(F)C4)ccc23)ccc1C=O
InChIInChI=1S/C26H27FN2O2/c1-28(2)15-22-14-19(8-9-21(22)17-30)24-7-3-5-18-13-20(10-11-25(18)24)26(31)29-12-4-6-23(27)16-29/h3,5,7-11,13-14,17,23H,4,6,12,15-16H2,1-2H3
InChIKeyJIYLTKMEXGVZIL-UHFFFAOYSA-N
XLogP4.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-[6-[(3R)-3-fluoropyrrolidine-1-carbonyl]naphthalen-1-yl]benzamide
CID 172661171
(3-fluoropiperidin-1-yl)-phenylmethanone
CID 167717341
2-methyl-5-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]naphthalen-1-yl]-3H-isoindol-1-one
CID 154667398
[3-[(dimethylamino)methyl]phenyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575046
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-(2-methoxypyrimidin-5-yl)naphthalen-2-yl]methanone
CID 172662609
[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[5-(3-methylphenyl)naphthalen-2-yl]methanone
CID 175645819
2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid
CID 175643836
1-[2-[3-(3-aminopiperidine-1-carbonyl)phenyl]phenyl]ethanone
CID 119062026
[3-(dimethylamino)piperidin-1-yl]-(3-iodophenyl)methanone
CID 63079570
3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide
CID 97060954
[3-(2-bromophenyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 170459985
[(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride
CID 172912320

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde?
The IUPAC name of 2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde (CID 155042075) is 2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde is CN(C)Cc1cc(-c2cccc3cc(C(=O)N4CCCC(F)C4)ccc23)ccc1C=O.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde?
The InChIKey is JIYLTKMEXGVZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-28(2)15-22-14-19(8-9-21(22)17-30)24-7-3-5-18-13-20(10-11-25(18)24)26(31)29-12-4-6-23(27)16-29/h3,5,7-11,13-14,17,23H,4,6,12,15-16H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde?
2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde has a molecular weight of 418.51 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-[6-(3-fluoropiperidine-1-carbonyl)naphthalen-1-yl]benzaldehyde is sourced from PubChem (CID 155042075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).