N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide

C14H16ClF3N2O2 — CID 162581370

IUPACN-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide
SMILESCNc1c(Cl)cc(C[C@@H](NC(C)=O)C(C)=O)cc1C(F)(F)F
InChIInChI=1S/C14H16ClF3N2O2/c1-7(21)12(20-8(2)22)6-9-4-10(14(16,17)18)13(19-3)11(15)5-9/h4-5,12,19H,6H2,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeyWCZLFQXWADOVFY-GFCCVEGCSA-N
MW336.74 g/mol
LogP3.04
Rot. Bonds5

About N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide

N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide (PubChem CID 162581370) has the molecular formula C14H16ClF3N2O2 and a molecular weight of 336.74 g/mol. Its IUPAC name is N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide
PubChem CID162581370
Molecular FormulaC14H16ClF3N2O2
Molecular Weight336.74 g/mol
Exact Mass336.09
IUPAC NameN-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide
SMILESCNc1c(Cl)cc(C[C@@H](NC(C)=O)C(C)=O)cc1C(F)(F)F
InChIInChI=1S/C14H16ClF3N2O2/c1-7(21)12(20-8(2)22)6-9-4-10(14(16,17)18)13(19-3)11(15)5-9/h4-5,12,19H,6H2,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeyWCZLFQXWADOVFY-GFCCVEGCSA-N
XLogP3.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
N-[2,4-dichloro-6-(trifluoromethyl)phenyl]acetamide
CID 166487924
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid
CID 68591458
(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 68590975
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7744050
2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117479208
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68590716
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate
CID 69196550
(2R)-2-acetamido-3-(4-amino-3-chlorophenyl)propanoic acid
CID 69195883
(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid
CID 10578530

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide (CID 162581370) is N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide is CNc1c(Cl)cc(C[C@@H](NC(C)=O)C(C)=O)cc1C(F)(F)F.
What is the InChIKey of N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide?
The InChIKey is WCZLFQXWADOVFY-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16ClF3N2O2/c1-7(21)12(20-8(2)22)6-9-4-10(14(16,17)18)13(19-3)11(15)5-9/h4-5,12,19H,6H2,1-3H3,(H,20,22)/t12-/m1/s1.
What are the key properties of N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide?
N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide has a molecular weight of 336.74 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide is sourced from PubChem (CID 162581370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).