2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide

C27H25FN2O5 — CID 46665023

IUPAC2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
SMILESO=C(COc1ccccc1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Nc1ccccc1F
InChIInChI=1S/C27H25FN2O5/c28-20-9-3-4-10-21(20)30-25(31)17-33-22-11-5-2-8-19(22)26(32)29-18-12-13-23-24(16-18)35-27(34-23)14-6-1-7-15-27/h2-5,8-13,16H,1,6-7,14-15,17H2,(H,29,32)(H,30,31)
InChIKeyKKQNJQSQNFILOT-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.53
Rot. Bonds6

About 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide

2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide (PubChem CID 46665023) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide.

Molecular Properties

Compound Name2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
PubChem CID46665023
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
SMILESO=C(COc1ccccc1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Nc1ccccc1F
InChIInChI=1S/C27H25FN2O5/c28-20-9-3-4-10-21(20)30-25(31)17-33-22-11-5-2-8-19(22)26(32)29-18-12-13-23-24(16-18)35-27(34-23)14-6-1-7-15-27/h2-5,8-13,16H,1,6-7,14-15,17H2,(H,29,32)(H,30,31)
InChIKeyKKQNJQSQNFILOT-UHFFFAOYSA-N
XLogP5.53
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The IUPAC name of 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide (CID 46665023) is 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide.
What is the SMILES notation for 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The canonical SMILES for 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide is O=C(COc1ccccc1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Nc1ccccc1F.
What is the InChIKey of 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The InChIKey is KKQNJQSQNFILOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5/c28-20-9-3-4-10-21(20)30-25(31)17-33-22-11-5-2-8-19(22)26(32)29-18-12-13-23-24(16-18)35-27(34-23)14-6-1-7-15-27/h2-5,8-13,16H,1,6-7,14-15,17H2,(H,29,32)(H,30,31).
What are the key properties of 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide has a molecular weight of 476.50 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide is sourced from PubChem (CID 46665023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).