N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C15H15F3N4O — CID 167764715

IUPACN-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCCC(C#N)N(CC)C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C15H15F3N4O/c1-3-12(9-19)22(4-2)13(23)10-5-7-11(8-6-10)14(20-21-14)15(16,17)18/h5-8,12H,3-4H2,1-2H3
InChIKeyDHABLPVHPUNVKN-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.63
Rot. Bonds5

About N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 167764715) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
PubChem CID167764715
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC NameN-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCCC(C#N)N(CC)C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C15H15F3N4O/c1-3-12(9-19)22(4-2)13(23)10-5-7-11(8-6-10)14(20-21-14)15(16,17)18/h5-8,12H,3-4H2,1-2H3
InChIKeyDHABLPVHPUNVKN-UHFFFAOYSA-N
XLogP3.63
TPSA68.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate
CID 167856207
N-[(2S)-2-cyanopropyl]-N-ethyl-4-(trifluoromethoxy)benzamide
CID 94810071
N-ethyl-4-nitro-N-pentan-3-ylbenzamide
CID 54020030
(2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide
CID 71146235
[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone
CID 167747127
4-(cyanomethyl)-N,N-diethylbenzamide
CID 82179217
N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 51351092
N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide
CID 54992475
N-ethyl-6-fluoro-N-propan-2-ylpyridine-3-carboxamide
CID 63973149
N-butan-2-yl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 42768797
6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid
CID 54979268
N-butan-2-yl-N-ethyl-4-hydrazinyl-3-(trifluoromethyl)benzamide
CID 62241359

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The IUPAC name of N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 167764715) is N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.
What is the SMILES notation for N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The canonical SMILES for N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CCC(C#N)N(CC)C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The InChIKey is DHABLPVHPUNVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-3-12(9-19)22(4-2)13(23)10-5-7-11(8-6-10)14(20-21-14)15(16,17)18/h5-8,12H,3-4H2,1-2H3.
What are the key properties of N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 324.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 167764715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).