N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide

C16H19F3N2O3 — CID 110026638

IUPACN-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide
SMILESCC(O)C(NC(=O)C1CC1)C(=O)NCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H19F3N2O3/c1-8(22)14(21-15(23)10-2-3-10)16(24)20-5-4-9-6-11(17)13(19)12(18)7-9/h6-8,10,14,22H,2-5H2,1H3,(H,20,24)(H,21,23)
InChIKeyKNSMAGLLBVUXPJ-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.04
Rot. Bonds7

About N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide

N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide (PubChem CID 110026638) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide
PubChem CID110026638
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC NameN-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide
SMILESCC(O)C(NC(=O)C1CC1)C(=O)NCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H19F3N2O3/c1-8(22)14(21-15(23)10-2-3-10)16(24)20-5-4-9-6-11(17)13(19)12(18)7-9/h6-8,10,14,22H,2-5H2,1H3,(H,20,24)(H,21,23)
InChIKeyKNSMAGLLBVUXPJ-UHFFFAOYSA-N
XLogP1.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110014441
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110013739
N-[1-(2-fluoro-4-methylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110013792
N-[1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110015471
N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110015453
3-(cyclobutanecarbonylamino)-N-[2-(3,4,5-trifluorophenyl)ethyl]azetidine-1-carboxamide
CID 127936791
N-[1-(1-adamantylmethylamino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110013927
1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
CID 110024736
N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 18137229
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]cyclobutanecarboxamide
CID 16722816
N-[1-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 22422539
N-[1-[(1-cyclopropyl-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110014691

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide (CID 110026638) is N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide is CC(O)C(NC(=O)C1CC1)C(=O)NCCc1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide?
The InChIKey is KNSMAGLLBVUXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-8(22)14(21-15(23)10-2-3-10)16(24)20-5-4-9-6-11(17)13(19)12(18)7-9/h6-8,10,14,22H,2-5H2,1H3,(H,20,24)(H,21,23).
What are the key properties of N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide?
N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide has a molecular weight of 344.33 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 110026638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).