N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide

C15H16F3N3O2 — CID 127054399

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)NCC#N
InChIInChI=1S/C15H16F3N3O2/c1-8(2)7-11(15(23)20-6-5-19)21-14(22)9-3-4-10(16)13(18)12(9)17/h3-4,8,11H,6-7H2,1-2H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeyBIXZCWNBIQGMHH-NSHDSACASA-N
MW327.31 g/mol
LogP1.89
Rot. Bonds6

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

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide (PubChem CID 127054399) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide
PubChem CID127054399
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)NCC#N
InChIInChI=1S/C15H16F3N3O2/c1-8(2)7-11(15(23)20-6-5-19)21-14(22)9-3-4-10(16)13(18)12(9)17/h3-4,8,11H,6-7H2,1-2H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeyBIXZCWNBIQGMHH-NSHDSACASA-N
XLogP1.89
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 57003366
2,3,4-trifluoro-N-(4-hydroxypentan-2-yl)benzamide
CID 113376547
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 87913020
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 86605303
(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 107822093
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide
CID 79749440
3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 85049886
(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749135
2,4-dichloro-N-[(2S)-1-(3-hydroxypropylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 98001708
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide
CID 18421751
2,4-dichloro-N-[1-[(4-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 42987197

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide (CID 127054399) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide is CC(C)C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide?
The InChIKey is BIXZCWNBIQGMHH-NSHDSACASA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-8(2)7-11(15(23)20-6-5-19)21-14(22)9-3-4-10(16)13(18)12(9)17/h3-4,8,11H,6-7H2,1-2H3,(H,20,23)(H,21,22)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide has a molecular weight of 327.31 g/mol, XLogP of 1.89, 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]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 127054399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).