N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C26H31FN2O4 — CID 3231051

IUPACN-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1F)N(C(=O)c1ccc2c(c1)OCCO2)C1CCCC1
InChIInChI=1S/C26H31FN2O4/c1-26(2,3)28-24(30)23(19-10-6-7-11-20(19)27)29(18-8-4-5-9-18)25(31)17-12-13-21-22(16-17)33-15-14-32-21/h6-7,10-13,16,18,23H,4-5,8-9,14-15H2,1-3H3,(H,28,30)
InChIKeyUDWPIJGYQXEHJM-UHFFFAOYSA-N
MW454.54 g/mol
LogP4.64
Rot. Bonds5

About N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3231051) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3231051
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC NameN-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1F)N(C(=O)c1ccc2c(c1)OCCO2)C1CCCC1
InChIInChI=1S/C26H31FN2O4/c1-26(2,3)28-24(30)23(19-10-6-7-11-20(19)27)29(18-8-4-5-9-18)25(31)17-12-13-21-22(16-17)33-15-14-32-21/h6-7,10-13,16,18,23H,4-5,8-9,14-15H2,1-3H3,(H,28,30)
InChIKeyUDWPIJGYQXEHJM-UHFFFAOYSA-N
XLogP4.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3231051) is N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)(C)NC(=O)C(c1ccccc1F)N(C(=O)c1ccc2c(c1)OCCO2)C1CCCC1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is UDWPIJGYQXEHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-26(2,3)28-24(30)23(19-10-6-7-11-20(19)27)29(18-8-4-5-9-18)25(31)17-12-13-21-22(16-17)33-15-14-32-21/h6-7,10-13,16,18,23H,4-5,8-9,14-15H2,1-3H3,(H,28,30).
What are the key properties of N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 454.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3231051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).