N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide

C13H13F3N4O3 — CID 90863717

IUPACN-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
SMILESCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)NCC#N
InChIInChI=1S/C13H13F3N4O3/c1-8(11(21)18-7-6-17)19-12(22)20-9-2-4-10(5-3-9)23-13(14,15)16/h2-5,8H,7H2,1H3,(H,18,21)(H2,19,20,22)
InChIKeyWQORUWQNKPYQNE-UHFFFAOYSA-N
MW330.27 g/mol
LogP1.73
Rot. Bonds5

About N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide

N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide (PubChem CID 90863717) has the molecular formula C13H13F3N4O3 and a molecular weight of 330.27 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
PubChem CID90863717
Molecular FormulaC13H13F3N4O3
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC NameN-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
SMILESCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)NCC#N
InChIInChI=1S/C13H13F3N4O3/c1-8(11(21)18-7-6-17)19-12(22)20-9-2-4-10(5-3-9)23-13(14,15)16/h2-5,8H,7H2,1H3,(H,18,21)(H2,19,20,22)
InChIKeyWQORUWQNKPYQNE-UHFFFAOYSA-N
XLogP1.73
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7641170
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 110027288
(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7562583
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8642492
1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565113
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
2-(carbamoylamino)-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 3924237

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide?
The IUPAC name of N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide (CID 90863717) is N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide.
What is the SMILES notation for N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide?
The canonical SMILES for N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide is CC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide?
The InChIKey is WQORUWQNKPYQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3/c1-8(11(21)18-7-6-17)19-12(22)20-9-2-4-10(5-3-9)23-13(14,15)16/h2-5,8H,7H2,1H3,(H,18,21)(H2,19,20,22).
What are the key properties of N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide?
N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide has a molecular weight of 330.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide is sourced from PubChem (CID 90863717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).