(2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide

C13H13F2N3O2 — CID 87889620

IUPAC(2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide
SMILESN#CCNC(=O)[C@H](c1ccccc1)C(F)(F)CC(N)=O
InChIInChI=1S/C13H13F2N3O2/c14-13(15,8-10(17)19)11(12(20)18-7-6-16)9-4-2-1-3-5-9/h1-5,11H,7-8H2,(H2,17,19)(H,18,20)/t11-/m0/s1
InChIKeyXLCSEHNGJWYQNF-NSHDSACASA-N
MW281.26 g/mol
LogP0.92
Rot. Bonds6

About (2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide

(2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide (PubChem CID 87889620) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide
PubChem CID87889620
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name(2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide
SMILESN#CCNC(=O)[C@H](c1ccccc1)C(F)(F)CC(N)=O
InChIInChI=1S/C13H13F2N3O2/c14-13(15,8-10(17)19)11(12(20)18-7-6-16)9-4-2-1-3-5-9/h1-5,11H,7-8H2,(H2,17,19)(H,18,20)/t11-/m0/s1
InChIKeyXLCSEHNGJWYQNF-NSHDSACASA-N
XLogP0.92
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(cyanomethyl)-2-phenylacetamide
CID 61253687
N-(cyanomethyl)-2-hydroxy-2-phenylacetamide
CID 103687126
(2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide
CID 87587969
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide
CID 87993688
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
2-anilino-N-(cyanomethyl)propanamide
CID 23467229
(2R)-N-(cyanomethyl)-2-cyclohexyl-2-phenylacetamide
CID 125465712
3-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methylbutanamide
CID 106096490
(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 10949332
N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 122156072

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide?
The IUPAC name of (2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide (CID 87889620) is (2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide is N#CCNC(=O)[C@H](c1ccccc1)C(F)(F)CC(N)=O.
What is the InChIKey of (2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide?
The InChIKey is XLCSEHNGJWYQNF-NSHDSACASA-N. The full InChI is InChI=1S/C13H13F2N3O2/c14-13(15,8-10(17)19)11(12(20)18-7-6-16)9-4-2-1-3-5-9/h1-5,11H,7-8H2,(H2,17,19)(H,18,20)/t11-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide?
(2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide has a molecular weight of 281.26 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide is sourced from PubChem (CID 87889620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).