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

C26H30F2N2O4 — CID 58199130

IUPAC4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1c(F)cc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)cc1F
InChIInChI=1S/C26H30F2N2O4/c1-32-12-9-29-25(31)24-21(27)14-18(15-22(24)28)17-5-6-23-19(13-17)16-33-26(34-23)7-10-30(11-8-26)20-3-2-4-20/h5-6,13-15,20H,2-4,7-12,16H2,1H3,(H,29,31)
InChIKeyCBZNGKFXQOSFEF-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.26
Rot. Bonds6

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

4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide (PubChem CID 58199130) has the molecular formula C26H30F2N2O4 and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
PubChem CID58199130
Molecular FormulaC26H30F2N2O4
Molecular Weight472.53 g/mol
Exact Mass472.22
IUPAC Name4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1c(F)cc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)cc1F
InChIInChI=1S/C26H30F2N2O4/c1-32-12-9-29-25(31)24-21(27)14-18(15-22(24)28)17-5-6-23-19(13-17)16-33-26(34-23)7-10-30(11-8-26)20-3-2-4-20/h5-6,13-15,20H,2-4,7-12,16H2,1H3,(H,29,31)
InChIKeyCBZNGKFXQOSFEF-UHFFFAOYSA-N
XLogP4.26
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)benzamide?
The IUPAC name of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide (CID 58199130) is 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide is COCCNC(=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)benzamide?
The InChIKey is CBZNGKFXQOSFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O4/c1-32-12-9-29-25(31)24-21(27)14-18(15-22(24)28)17-5-6-23-19(13-17)16-33-26(34-23)7-10-30(11-8-26)20-3-2-4-20/h5-6,13-15,20H,2-4,7-12,16H2,1H3,(H,29,31).
What are the key properties of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide?
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 472.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 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)benzamide is sourced from PubChem (CID 58199130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).