N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide

C16H18F3N3O2 — CID 127054405

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)NCC#N
InChIInChI=1S/C16H18F3N3O2/c1-10(2)8-13(15(24)21-7-6-20)22-14(23)11-4-3-5-12(9-11)16(17,18)19/h3-5,9-10,13H,7-8H2,1-2H3,(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeyYLGLXVDHNPHGMY-ZDUSSCGKSA-N
MW341.33 g/mol
LogP2.49
Rot. Bonds6

About N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 127054405) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID127054405
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)NCC#N
InChIInChI=1S/C16H18F3N3O2/c1-10(2)8-13(15(24)21-7-6-20)22-14(23)11-4-3-5-12(9-11)16(17,18)19/h3-5,9-10,13H,7-8H2,1-2H3,(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeyYLGLXVDHNPHGMY-ZDUSSCGKSA-N
XLogP2.49
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide (CID 127054405) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide is CC(C)C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is YLGLXVDHNPHGMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-10(2)8-13(15(24)21-7-6-20)22-14(23)11-4-3-5-12(9-11)16(17,18)19/h3-5,9-10,13H,7-8H2,1-2H3,(H,21,24)(H,22,23)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 341.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 127054405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).