(2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide

C14H18FN3O — CID 93371369

IUPAC(2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide
SMILESCCC[C@H](N)C(=O)N(C)Cc1cc(C#N)ccc1F
InChIInChI=1S/C14H18FN3O/c1-3-4-13(17)14(19)18(2)9-11-7-10(8-16)5-6-12(11)15/h5-7,13H,3-4,9,17H2,1-2H3/t13-/m0/s1
InChIKeyQTMMSRWQOXYJHI-ZDUSSCGKSA-N
MW263.32 g/mol
LogP1.78
Rot. Bonds5

About (2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide

(2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide (PubChem CID 93371369) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide
PubChem CID93371369
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name(2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide
SMILESCCC[C@H](N)C(=O)N(C)Cc1cc(C#N)ccc1F
InChIInChI=1S/C14H18FN3O/c1-3-4-13(17)14(19)18(2)9-11-7-10(8-16)5-6-12(11)15/h5-7,13H,3-4,9,17H2,1-2H3/t13-/m0/s1
InChIKeyQTMMSRWQOXYJHI-ZDUSSCGKSA-N
XLogP1.78
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(2-fluorophenyl)methyl]-N-methylpentanamide
CID 43650342
(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methylpentanamide
CID 93370152
(2R)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide
CID 107568965
2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N,2-dimethylpentanamide
CID 60945520
2-amino-N-[(3-cyanophenyl)methyl]-N-methylhexanamide
CID 54870529
N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide
CID 112727359
4-fluoro-3-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]benzonitrile
CID 78927342
2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbenzamide
CID 60959792
3-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 61107144
N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60945397
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302758

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide (CID 93371369) is (2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide is CCC[C@H](N)C(=O)N(C)Cc1cc(C#N)ccc1F.
What is the InChIKey of (2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide?
The InChIKey is QTMMSRWQOXYJHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-3-4-13(17)14(19)18(2)9-11-7-10(8-16)5-6-12(11)15/h5-7,13H,3-4,9,17H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide?
(2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide has a molecular weight of 263.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide is sourced from PubChem (CID 93371369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).