(2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide

C14H24F3N3O — CID 23648298

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide
SMILESCCCC[C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F
InChIInChI=1S/C14H24F3N3O/c1-4-5-6-12(14(15,16)17)20-11(9-10(2)3)13(21)19-8-7-18/h10-12,20H,4-6,8-9H2,1-3H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyVJBHFNIJBKVCJM-RYUDHWBXSA-N
MW307.36 g/mol
LogP2.75
Rot. Bonds9

About (2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide (PubChem CID 23648298) has the molecular formula C14H24F3N3O and a molecular weight of 307.36 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide
PubChem CID23648298
Molecular FormulaC14H24F3N3O
Molecular Weight307.36 g/mol
Exact Mass307.19
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide
SMILESCCCC[C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F
InChIInChI=1S/C14H24F3N3O/c1-4-5-6-12(14(15,16)17)20-11(9-10(2)3)13(21)19-8-7-18/h10-12,20H,4-6,8-9H2,1-3H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyVJBHFNIJBKVCJM-RYUDHWBXSA-N
XLogP2.75
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.75
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 (2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide (CID 23648298) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide is CCCC[C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide?
The InChIKey is VJBHFNIJBKVCJM-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H24F3N3O/c1-4-5-6-12(14(15,16)17)20-11(9-10(2)3)13(21)19-8-7-18/h10-12,20H,4-6,8-9H2,1-3H3,(H,19,21)/t11-,12-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide has a molecular weight of 307.36 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[(2S)-1,1,1-trifluorohexan-2-yl]amino]pentanamide is sourced from PubChem (CID 23648298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).