(2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide

C16H22FN3O — CID 61174450

IUPAC(2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)N(CC)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H22FN3O/c1-4-11(3)15(19)16(21)20(5-2)10-13-7-6-12(9-18)8-14(13)17/h6-8,11,15H,4-5,10,19H2,1-3H3/t11?,15-/m0/s1
InChIKeyHQKZGAITTGXAJK-MHTVFEQDSA-N
MW291.37 g/mol
LogP2.42
Rot. Bonds6

About (2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide

(2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide (PubChem CID 61174450) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide
PubChem CID61174450
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name(2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)N(CC)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H22FN3O/c1-4-11(3)15(19)16(21)20(5-2)10-13-7-6-12(9-18)8-14(13)17/h6-8,11,15H,4-5,10,19H2,1-3H3/t11?,15-/m0/s1
InChIKeyHQKZGAITTGXAJK-MHTVFEQDSA-N
XLogP2.42
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylbutanamide
CID 79012793
N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methoxypropanamide
CID 112685872
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methoxypropanamide
CID 81083579
(2R)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide
CID 107568965
5-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylhexanamide
CID 82850013
3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide
CID 81083740
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methylpropanamide
CID 61265040
(2S,3S)-2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-propylpentanamide
CID 61163539
(2S)-2-amino-N-[(2,4-difluorophenyl)methyl]-N,3-dimethylpentanamide
CID 61173739
N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methoxyethylamino)acetamide
CID 79272052
(2S)-2-amino-N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylpentanamide
CID 61173559
1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53498144

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide (CID 61174450) is (2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide is CCC(C)[C@H](N)C(=O)N(CC)Cc1ccc(C#N)cc1F.
What is the InChIKey of (2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide?
The InChIKey is HQKZGAITTGXAJK-MHTVFEQDSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-4-11(3)15(19)16(21)20(5-2)10-13-7-6-12(9-18)8-14(13)17/h6-8,11,15H,4-5,10,19H2,1-3H3/t11?,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide?
(2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide has a molecular weight of 291.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide is sourced from PubChem (CID 61174450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).