(2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide

C10H16F3N3O — CID 23648297

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide
SMILESCC(C)C[C@H](NCC(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C10H16F3N3O/c1-7(2)5-8(9(17)15-4-3-14)16-6-10(11,12)13/h7-8,16H,4-6H2,1-2H3,(H,15,17)/t8-/m0/s1
InChIKeyMSRWDLHUZQLUCC-QMMMGPOBSA-N
MW251.25 g/mol
LogP1.19
Rot. Bonds6

About (2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide (PubChem CID 23648297) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide
PubChem CID23648297
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide
SMILESCC(C)C[C@H](NCC(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C10H16F3N3O/c1-7(2)5-8(9(17)15-4-3-14)16-6-10(11,12)13/h7-8,16H,4-6H2,1-2H3,(H,15,17)/t8-/m0/s1
InChIKeyMSRWDLHUZQLUCC-QMMMGPOBSA-N
XLogP1.19
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.19
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-(2,2,2-trifluoroethylamino)pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide (CID 23648297) is (2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide is CC(C)C[C@H](NCC(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide?
The InChIKey is MSRWDLHUZQLUCC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-7(2)5-8(9(17)15-4-3-14)16-6-10(11,12)13/h7-8,16H,4-6H2,1-2H3,(H,15,17)/t8-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanamide has a molecular weight of 251.25 g/mol, XLogP of 1.19, 6 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-(2,2,2-trifluoroethylamino)pentanamide is sourced from PubChem (CID 23648297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).