N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide

C16H20ClFN2O3 — CID 110015453

IUPACN-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESCC(NC(=O)C(NC(=O)C1CC1)C(C)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H20ClFN2O3/c1-8(11-5-6-13(18)12(17)7-11)19-16(23)14(9(2)21)20-15(22)10-3-4-10/h5-10,14,21H,3-4H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyNIECVGVVHKZURW-UHFFFAOYSA-N
MW342.80 g/mol
LogP1.93
Rot. Bonds6

About N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide

N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide (PubChem CID 110015453) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
PubChem CID110015453
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC NameN-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESCC(NC(=O)C(NC(=O)C1CC1)C(C)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H20ClFN2O3/c1-8(11-5-6-13(18)12(17)7-11)19-16(23)14(9(2)21)20-15(22)10-3-4-10/h5-10,14,21H,3-4H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyNIECVGVVHKZURW-UHFFFAOYSA-N
XLogP1.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110014441
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]cyclopropanecarboxamide
CID 31462274
(2S,4S)-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120625124
1-(3-chloro-4-fluorophenyl)ethylurea
CID 121418014
N-[3-hydroxy-1-[1-(5-methylfuran-2-yl)ethylamino]-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110014076
1-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43745931
N-[1-[[1-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 166281756
methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate
CID 124562986
3-amino-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119745654
N-[1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110014343
N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide
CID 110026638
4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 124626621

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide (CID 110015453) is N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide is CC(NC(=O)C(NC(=O)C1CC1)C(C)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide?
The InChIKey is NIECVGVVHKZURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-8(11-5-6-13(18)12(17)7-11)19-16(23)14(9(2)21)20-15(22)10-3-4-10/h5-10,14,21H,3-4H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide?
N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide has a molecular weight of 342.80 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 110015453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).