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

C15H18ClFN2O3 — CID 110014441

IUPACN-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESCC(O)C(NC(=O)C1CC1)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClFN2O3/c1-8(20)13(19-14(21)10-3-4-10)15(22)18-7-9-2-5-12(17)11(16)6-9/h2,5-6,8,10,13,20H,3-4,7H2,1H3,(H,18,22)(H,19,21)
InChIKeyIIFTXDGBIMBMBT-UHFFFAOYSA-N
MW328.77 g/mol
LogP1.37
Rot. Bonds6

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

N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide (PubChem CID 110014441) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
PubChem CID110014441
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC NameN-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESCC(O)C(NC(=O)C1CC1)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClFN2O3/c1-8(20)13(19-14(21)10-3-4-10)15(22)18-7-9-2-5-12(17)11(16)6-9/h2,5-6,8,10,13,20H,3-4,7H2,1H3,(H,18,22)(H,19,21)
InChIKeyIIFTXDGBIMBMBT-UHFFFAOYSA-N
XLogP1.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110015453
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875
N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide
CID 110026638
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
CID 80545171
(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119707921
N-[1-(2-fluoro-4-methylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110013792
N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006866
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 40898930
N-[(2R)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 40898931
N-[1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110015471

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide (CID 110014441) is N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide is CC(O)C(NC(=O)C1CC1)C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide?
The InChIKey is IIFTXDGBIMBMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-8(20)13(19-14(21)10-3-4-10)15(22)18-7-9-2-5-12(17)11(16)6-9/h2,5-6,8,10,13,20H,3-4,7H2,1H3,(H,18,22)(H,19,21).
What are the key properties of N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide?
N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide has a molecular weight of 328.77 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 110014441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).