4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide

C27H32F2N2O4 — CID 58198928

IUPAC4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1c(F)cc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)cc1F
InChIInChI=1S/C27H32F2N2O4/c1-30(12-13-33-2)26(32)25-22(28)15-19(16-23(25)29)18-6-7-24-20(14-18)17-34-27(35-24)8-10-31(11-9-27)21-4-3-5-21/h6-7,14-16,21H,3-5,8-13,17H2,1-2H3
InChIKeyLMTAJHAUVHZECW-UHFFFAOYSA-N
MW486.56 g/mol
LogP4.60
Rot. Bonds6

About 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide

4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 58198928) has the molecular formula C27H32F2N2O4 and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID58198928
Molecular FormulaC27H32F2N2O4
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1c(F)cc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)cc1F
InChIInChI=1S/C27H32F2N2O4/c1-30(12-13-33-2)26(32)25-22(28)15-19(16-23(25)29)18-6-7-24-20(14-18)17-34-27(35-24)8-10-31(11-9-27)21-4-3-5-21/h6-7,14-16,21H,3-5,8-13,17H2,1-2H3
InChIKeyLMTAJHAUVHZECW-UHFFFAOYSA-N
XLogP4.60
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

A-349821 free base
CID 9954017
[4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone
CID 44275807
Morpholin-4-yl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methanone
CID 44275408
(2-Methylpyrrolidin-1-yl)-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methanone
CID 44275478
[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methanone
CID 44275530
N,N-diethyl-4-[4-(3-morpholin-4-ylpropoxy)phenyl]benzamide
CID 44275597
[4-[4-[3-(4-Methylpiperidin-1-yl)propoxy]phenyl]phenyl]-morpholin-4-ylmethanone
CID 44275668
[4-[4-[3-(Diethylamino)propoxy]phenyl]phenyl]-morpholin-4-ylmethanone
CID 44275781
(4-Methylpiperidin-1-yl)-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methanone
CID 44275830
A-349821
CID 71587762
4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide
CID 44547764
2',4'-Difluoro-3-(morpholine-4-carbonyl)[1,1'-biphenyl]-4-yl acetate
CID 45267449

Frequently Asked Questions

What is the IUPAC name of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The IUPAC name of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide (CID 58198928) is 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide.
What is the SMILES notation for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The canonical SMILES for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide is COCCN(C)C(=O)c1c(F)cc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)cc1F.
What is the InChIKey of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The InChIKey is LMTAJHAUVHZECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N2O4/c1-30(12-13-33-2)26(32)25-22(28)15-19(16-23(25)29)18-6-7-24-20(14-18)17-34-27(35-24)8-10-31(11-9-27)21-4-3-5-21/h6-7,14-16,21H,3-5,8-13,17H2,1-2H3.
What are the key properties of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide?
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 486.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 58198928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).