(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide

C15H17F3N2O — CID 97095399

IUPAC(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide
SMILESCC[C@](C)(NCC#Cc1ccc(C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C15H17F3N2O/c1-3-14(2,13(19)21)20-10-4-5-11-6-8-12(9-7-11)15(16,17)18/h6-9,20H,3,10H2,1-2H3,(H2,19,21)/t14-/m0/s1
InChIKeyZWMIXAIYHZXTLW-AWEZNQCLSA-N
MW298.31 g/mol
LogP2.30
Rot. Bonds4

About (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide

(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide (PubChem CID 97095399) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide.

Molecular Properties

Compound Name(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide
PubChem CID97095399
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide
SMILESCC[C@](C)(NCC#Cc1ccc(C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C15H17F3N2O/c1-3-14(2,13(19)21)20-10-4-5-11-6-8-12(9-7-11)15(16,17)18/h6-9,20H,3,10H2,1-2H3,(H2,19,21)/t14-/m0/s1
InChIKeyZWMIXAIYHZXTLW-AWEZNQCLSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 114777631
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111823147
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
CID 90551871
N-(3-phenylprop-2-ynyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51332685
2-methyl-2-(3-phenylprop-2-ynylamino)pentanoic acid
CID 62338853
2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 164681274
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111823185
N-hydroxy-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 11682310
1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
CID 21305207

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide?
The IUPAC name of (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide (CID 97095399) is (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide.
What is the SMILES notation for (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide?
The canonical SMILES for (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide is CC[C@](C)(NCC#Cc1ccc(C(F)(F)F)cc1)C(N)=O.
What is the InChIKey of (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide?
The InChIKey is ZWMIXAIYHZXTLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-3-14(2,13(19)21)20-10-4-5-11-6-8-12(9-7-11)15(16,17)18/h6-9,20H,3,10H2,1-2H3,(H2,19,21)/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide?
(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide has a molecular weight of 298.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide is sourced from PubChem (CID 97095399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).