2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide

C21H22F2N6O3 — CID 18426218

IUPAC2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide
SMILESNc1cc(F)c(F)cc1C(=O)NCC(=O)NCC1CCN(c2ccc3nonc3c2)CC1
InChIInChI=1S/C21H22F2N6O3/c22-15-8-14(17(24)9-16(15)23)21(31)26-11-20(30)25-10-12-3-5-29(6-4-12)13-1-2-18-19(7-13)28-32-27-18/h1-2,7-9,12H,3-6,10-11,24H2,(H,25,30)(H,26,31)
InChIKeyGQGTWUQBSZJAAM-UHFFFAOYSA-N
MW444.44 g/mol
LogP1.85
Rot. Bonds6

About 2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide

2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide (PubChem CID 18426218) has the molecular formula C21H22F2N6O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide
PubChem CID18426218
Molecular FormulaC21H22F2N6O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Name2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide
SMILESNc1cc(F)c(F)cc1C(=O)NCC(=O)NCC1CCN(c2ccc3nonc3c2)CC1
InChIInChI=1S/C21H22F2N6O3/c22-15-8-14(17(24)9-16(15)23)21(31)26-11-20(30)25-10-12-3-5-29(6-4-12)13-1-2-18-19(7-13)28-32-27-18/h1-2,7-9,12H,3-6,10-11,24H2,(H,25,30)(H,26,31)
InChIKeyGQGTWUQBSZJAAM-UHFFFAOYSA-N
XLogP1.85
TPSA126.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide?
The IUPAC name of 2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide (CID 18426218) is 2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide.
What is the SMILES notation for 2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide?
The canonical SMILES for 2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide is Nc1cc(F)c(F)cc1C(=O)NCC(=O)NCC1CCN(c2ccc3nonc3c2)CC1.
What is the InChIKey of 2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide?
The InChIKey is GQGTWUQBSZJAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c22-15-8-14(17(24)9-16(15)23)21(31)26-11-20(30)25-10-12-3-5-29(6-4-12)13-1-2-18-19(7-13)28-32-27-18/h1-2,7-9,12H,3-6,10-11,24H2,(H,25,30)(H,26,31).
What are the key properties of 2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide?
2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide has a molecular weight of 444.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[1-(2,1,3-benzoxadiazol-5-yl)piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide is sourced from PubChem (CID 18426218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).