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

C27H32F2N2O3 — CID 58199013

IUPAC4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1c(F)cc(-c2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)cc1F
InChIInChI=1S/C27H32F2N2O3/c1-33-14-11-30-26(32)25-22(28)16-20(17-23(25)29)18-5-6-24-19(15-18)7-8-27(34-24)9-12-31(13-10-27)21-3-2-4-21/h5-6,15-17,21H,2-4,7-14H2,1H3,(H,30,32)
InChIKeyIYVBRCHDEJOZJT-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.72
Rot. Bonds6

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

4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide (PubChem CID 58199013) has the molecular formula C27H32F2N2O3 and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
PubChem CID58199013
Molecular FormulaC27H32F2N2O3
Molecular Weight470.56 g/mol
Exact Mass470.24
IUPAC Name4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1c(F)cc(-c2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)cc1F
InChIInChI=1S/C27H32F2N2O3/c1-33-14-11-30-26(32)25-22(28)16-20(17-23(25)29)18-5-6-24-19(15-18)7-8-27(34-24)9-12-31(13-10-27)21-3-2-4-21/h5-6,15-17,21H,2-4,7-14H2,1H3,(H,30,32)
InChIKeyIYVBRCHDEJOZJT-UHFFFAOYSA-N
XLogP4.72
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide (CID 58199013) is 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1c(F)cc(-c2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)cc1F.
What is the InChIKey of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide?
The InChIKey is IYVBRCHDEJOZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N2O3/c1-33-14-11-30-26(32)25-22(28)16-20(17-23(25)29)18-5-6-24-19(15-18)7-8-27(34-24)9-12-31(13-10-27)21-3-2-4-21/h5-6,15-17,21H,2-4,7-14H2,1H3,(H,30,32).
What are the key properties of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide?
4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 470.56 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 58199013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).