N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide

C21H26F2N4O2 — CID 76654299

IUPACN-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
SMILESN#CCNC(=O)C(CC(F)(F)Cc1ccccc1)NC(=O)N1CCCC2(CC2)C1
InChIInChI=1S/C21H26F2N4O2/c22-21(23,13-16-5-2-1-3-6-16)14-17(18(28)25-11-10-24)26-19(29)27-12-4-7-20(15-27)8-9-20/h1-3,5-6,17H,4,7-9,11-15H2,(H,25,28)(H,26,29)
InChIKeyWIEIPLVWHPOLSQ-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.85
Rot. Bonds7

About N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide

N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide (PubChem CID 76654299) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
PubChem CID76654299
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC NameN-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
SMILESN#CCNC(=O)C(CC(F)(F)Cc1ccccc1)NC(=O)N1CCCC2(CC2)C1
InChIInChI=1S/C21H26F2N4O2/c22-21(23,13-16-5-2-1-3-6-16)14-17(18(28)25-11-10-24)26-19(29)27-12-4-7-20(15-27)8-9-20/h1-3,5-6,17H,4,7-9,11-15H2,(H,25,28)(H,26,29)
InChIKeyWIEIPLVWHPOLSQ-UHFFFAOYSA-N
XLogP2.85
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-azaspiro[3.5]nonane-7-carboxamide
CID 76654316
N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 76654375
N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 87094750
N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 58054723
2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
CID 140542479
N-[1-(cyanomethylamino)-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 76654345
N-[(4S)-1-cyano-6,6-difluoro-3-oxoheptan-4-yl]-5-azaspiro[2.5]octane-5-carboxamide
CID 58054632
N-[(2S)-1-amino-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 70306655
(2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide
CID 87587969
7-cyclopropyl-N-[(2S)-4,4-difluoro-5-(2-fluorophenyl)-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 88895179
N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 70309854
N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 76654348

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide?
The IUPAC name of N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide (CID 76654299) is N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide?
The canonical SMILES for N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide is N#CCNC(=O)C(CC(F)(F)Cc1ccccc1)NC(=O)N1CCCC2(CC2)C1.
What is the InChIKey of N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide?
The InChIKey is WIEIPLVWHPOLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c22-21(23,13-16-5-2-1-3-6-16)14-17(18(28)25-11-10-24)26-19(29)27-12-4-7-20(15-27)8-9-20/h1-3,5-6,17H,4,7-9,11-15H2,(H,25,28)(H,26,29).
What are the key properties of N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide?
N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide is sourced from PubChem (CID 76654299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).