(2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide

C16H22F3N3O2 — CID 119732261

IUPAC(2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
SMILESCN(Cc1cccc(NC(=O)[C@@H](N)C(C)(C)C)c1)C(=O)C(F)(F)F
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)12(20)13(23)21-11-7-5-6-10(8-11)9-22(4)14(24)16(17,18)19/h5-8,12H,9,20H2,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyQFTQYWCJCRWNOU-GFCCVEGCSA-N
MW345.37 g/mol
LogP2.52
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide (PubChem CID 119732261) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
PubChem CID119732261
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
SMILESCN(Cc1cccc(NC(=O)[C@@H](N)C(C)(C)C)c1)C(=O)C(F)(F)F
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)12(20)13(23)21-11-7-5-6-10(8-11)9-22(4)14(24)16(17,18)19/h5-8,12H,9,20H2,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyQFTQYWCJCRWNOU-GFCCVEGCSA-N
XLogP2.52
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[3-(diethylaminomethyl)phenyl]-3,3-dimethylbutanamide
CID 61177892
3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
CID 119732275
N-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 119294226
2,2,2-trifluoro-N-methyl-N-[[3-[[2-(methylamino)acetyl]amino]phenyl]methyl]acetamide
CID 119732257
1-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]cyclopropane-1-carboxamide
CID 119732241
3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazine-2-carboxamide
CID 38587212
(2S)-2-amino-N-[3-(ethoxymethyl)phenyl]-3,3-dimethylbutanamide
CID 119768827
2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride
CID 119853134
3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]cyclopentane-1-carboxamide
CID 119732249
N-(3-acetamidophenyl)-2-amino-3,3-dimethylbutanamide
CID 76891982
2-amino-N-[3-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76888107
3-[(2-amino-3,3-dimethylbutanoyl)amino]-N,N-dimethylbenzamide
CID 76887735

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide (CID 119732261) is (2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide is CN(Cc1cccc(NC(=O)[C@@H](N)C(C)(C)C)c1)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The InChIKey is QFTQYWCJCRWNOU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-15(2,3)12(20)13(23)21-11-7-5-6-10(8-11)9-22(4)14(24)16(17,18)19/h5-8,12H,9,20H2,1-4H3,(H,21,23)/t12-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide has a molecular weight of 345.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide is sourced from PubChem (CID 119732261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).