(2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide

C15H19FN4O — CID 119860264

IUPAC(2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C15H19FN4O/c1-15(2,3)13(17)14(21)19-10-4-5-12(11(16)8-10)20-7-6-18-9-20/h4-9,13H,17H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyMRLZHSDTCQGWGE-CYBMUJFWSA-N
MW290.34 g/mol
LogP2.32
Rot. Bonds3

About (2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide

(2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide (PubChem CID 119860264) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
PubChem CID119860264
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name(2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C15H19FN4O/c1-15(2,3)13(17)14(21)19-10-4-5-12(11(16)8-10)20-7-6-18-9-20/h4-9,13H,17H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyMRLZHSDTCQGWGE-CYBMUJFWSA-N
XLogP2.32
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluoro-4-imidazol-1-ylphenyl)-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119860271
methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate
CID 97019374
(2S)-2-(benzenesulfonamido)-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide
CID 55955653
(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide
CID 61178407
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide
CID 155945639
4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid
CID 103869120
N-(3-fluoro-4-imidazol-1-ylphenyl)-3,4,5-trimethoxybenzamide
CID 47059878
N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride
CID 119860243
(2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide
CID 175833956
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
CID 60945442
(2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
CID 61155642
2-(3-fluoro-4-imidazol-1-ylphenyl)-2-hydroxyacetic acid
CID 117344197

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide (CID 119860264) is (2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)Nc1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of (2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide?
The InChIKey is MRLZHSDTCQGWGE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19FN4O/c1-15(2,3)13(17)14(21)19-10-4-5-12(11(16)8-10)20-7-6-18-9-20/h4-9,13H,17H2,1-3H3,(H,19,21)/t13-/m1/s1.
What are the key properties of (2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide?
(2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide has a molecular weight of 290.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 119860264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).