(2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride

C13H21ClF3N5O — CID 119708124

IUPAC(2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCCNc1nccc(C(F)(F)F)n1.Cl
InChIInChI=1S/C13H20F3N5O.ClH/c1-12(2,3)9(17)10(22)18-6-7-20-11-19-5-4-8(21-11)13(14,15)16;/h4-5,9H,6-7,17H2,1-3H3,(H,18,22)(H,19,20,21);1H/t9-;/m1./s1
InChIKeyQNLXZKZRFUBHFO-SBSPUUFOSA-N
MW355.79 g/mol
LogP1.82
Rot. Bonds5

About (2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride (PubChem CID 119708124) has the molecular formula C13H21ClF3N5O and a molecular weight of 355.79 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride
PubChem CID119708124
Molecular FormulaC13H21ClF3N5O
Molecular Weight355.79 g/mol
Exact Mass355.14
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCCNc1nccc(C(F)(F)F)n1.Cl
InChIInChI=1S/C13H20F3N5O.ClH/c1-12(2,3)9(17)10(22)18-6-7-20-11-19-5-4-8(21-11)13(14,15)16;/h4-5,9H,6-7,17H2,1-3H3,(H,18,22)(H,19,20,21);1H/t9-;/m1./s1
InChIKeyQNLXZKZRFUBHFO-SBSPUUFOSA-N
XLogP1.82
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(4-methylphenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide
CID 120667053
2-(methylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide;hydrochloride
CID 119708120
3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride
CID 120608640
4-hydroxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide
CID 60507961
2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid
CID 3515621
2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 104683281
N-propyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanamide
CID 47159154
N'-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,5-diamine
CID 107323566
2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773683
4-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119708136
N-ethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetamide
CID 60732159
2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethoxy]acetamide
CID 103766936

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride (CID 119708124) is (2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCCNc1nccc(C(F)(F)F)n1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride?
The InChIKey is QNLXZKZRFUBHFO-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H20F3N5O.ClH/c1-12(2,3)9(17)10(22)18-6-7-20-11-19-5-4-8(21-11)13(14,15)16;/h4-5,9H,6-7,17H2,1-3H3,(H,18,22)(H,19,20,21);1H/t9-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride has a molecular weight of 355.79 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119708124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).