N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide

C18H22F2N4O3 — CID 11349508

IUPACN-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide
SMILESN#CCNC(=O)[C@H](CC(F)(F)Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C18H22F2N4O3/c19-18(20,12-14-4-2-1-3-5-14)13-15(16(25)22-7-6-21)23-17(26)24-8-10-27-11-9-24/h1-5,15H,7-13H2,(H,22,25)(H,23,26)/t15-/m0/s1
InChIKeyLFTFGBYHTDEXLQ-HNNXBMFYSA-N
MW380.40 g/mol
LogP1.30
Rot. Bonds7

About N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide (PubChem CID 11349508) has the molecular formula C18H22F2N4O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide
PubChem CID11349508
Molecular FormulaC18H22F2N4O3
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide
SMILESN#CCNC(=O)[C@H](CC(F)(F)Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C18H22F2N4O3/c19-18(20,12-14-4-2-1-3-5-14)13-15(16(25)22-7-6-21)23-17(26)24-8-10-27-11-9-24/h1-5,15H,7-13H2,(H,22,25)(H,23,26)/t15-/m0/s1
InChIKeyLFTFGBYHTDEXLQ-HNNXBMFYSA-N
XLogP1.30
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Morpholine-4-carboxylic acid [1-(1-cyano-3-phenyl-propylcarbamoyl)-3,3-dimethyl-butyl]-amide
CID 9822322
N-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 10002592
[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 10271738
Morpholine-4-carboxylic acid {1-[(cyano-phenyl-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-amide
CID 11069367
N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(2-morpholin-4-ylethylamino)-3,5-dioxopentan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 15126583
N-(2-morpholin-4-ylethyl)-4-phenylbutanamide
CID 885902
Morpholine-4-carboxylic acid [1-(1-cyano-3-phenyl-propylcarbamoyl)-3-methyl-butyl]-amide
CID 9843168
(S)-2-(N-(Morpholinocarbonyl)leucyl)amino-4-phenylbutanal
CID 10340297
Morpholine-4-carboxylic acid [1-(1-cyano-3-phenyl-propylcarbamoyl)-2-phenyl-ethyl]-amide
CID 10927935
Morpholine-4-carboxylic acid [1-(1-cyano-3-phenyl-propylcarbamoyl)-pentyl]-amide
CID 10960024
Morpholine-4-carboxylic acid {1-[(cyano-phenyl-methyl)-carbamoyl]-3-methyl-butyl}-amide
CID 11046559
Morpholine-4-carboxylic acid {1-[(benzyl-cyano-methyl)-carbamoyl]-3-methyl-butyl}-amide
CID 11810830

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide (CID 11349508) is N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide is N#CCNC(=O)[C@H](CC(F)(F)Cc1ccccc1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide?
The InChIKey is LFTFGBYHTDEXLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22F2N4O3/c19-18(20,12-14-4-2-1-3-5-14)13-15(16(25)22-7-6-21)23-17(26)24-8-10-27-11-9-24/h1-5,15H,7-13H2,(H,22,25)(H,23,26)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 11349508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).