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

C28H26F2N2O4 — CID 3192620

IUPACN-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1ccccc1F
InChIInChI=1S/C28H26F2N2O4/c29-20-12-9-18(10-13-20)26(27(33)31-21-5-1-2-6-21)32(23-8-4-3-7-22(23)30)28(34)19-11-14-24-25(17-19)36-16-15-35-24/h3-4,7-14,17,21,26H,1-2,5-6,15-16H2,(H,31,33)
InChIKeyFIFUNZIRENTQFI-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.18
Rot. Bonds6

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

N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3192620) has the molecular formula C28H26F2N2O4 and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3192620
Molecular FormulaC28H26F2N2O4
Molecular Weight492.52 g/mol
Exact Mass492.19
IUPAC NameN-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1ccccc1F
InChIInChI=1S/C28H26F2N2O4/c29-20-12-9-18(10-13-20)26(27(33)31-21-5-1-2-6-21)32(23-8-4-3-7-22(23)30)28(34)19-11-14-24-25(17-19)36-16-15-35-24/h3-4,7-14,17,21,26H,1-2,5-6,15-16H2,(H,31,33)
InChIKeyFIFUNZIRENTQFI-UHFFFAOYSA-N
XLogP5.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1431950
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410825
N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3195911
N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25409370
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide
CID 1439666
N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25411131
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410850
(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide
CID 1167860
N-(2-ethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 98104367
N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25457808
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410833
N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3192593

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3192620) is N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1ccccc1F.
What is the InChIKey of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FIFUNZIRENTQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O4/c29-20-12-9-18(10-13-20)26(27(33)31-21-5-1-2-6-21)32(23-8-4-3-7-22(23)30)28(34)19-11-14-24-25(17-19)36-16-15-35-24/h3-4,7-14,17,21,26H,1-2,5-6,15-16H2,(H,31,33).
What are the key properties of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3192620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).