3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide

C13H15F3N2O3 — CID 21259011

IUPAC3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide
SMILESCOc1cccc(CNC(=O)C(=O)C(N)CC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c1-21-9-4-2-3-8(5-9)7-18-12(20)11(19)10(17)6-13(14,15)16/h2-5,10H,6-7,17H2,1H3,(H,18,20)
InChIKeyULEHCKBLLBLAHI-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.16
Rot. Bonds6

About 3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide

3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide (PubChem CID 21259011) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide.

Molecular Properties

Compound Name3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide
PubChem CID21259011
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide
SMILESCOc1cccc(CNC(=O)C(=O)C(N)CC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c1-21-9-4-2-3-8(5-9)7-18-12(20)11(19)10(17)6-13(14,15)16/h2-5,10H,6-7,17H2,1H3,(H,18,20)
InChIKeyULEHCKBLLBLAHI-UHFFFAOYSA-N
XLogP1.16
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1,1,1-trifluoro-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-3-yl]carbamate
CID 21258992
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749
3,3,3-trifluoro-N-[(3-methoxyphenyl)methyl]propanamide
CID 51076753
ethane;2,2,2-trifluoro-N-[(3-methoxyphenyl)methyl]acetamide
CID 143097704
N'-[(3-methoxyphenyl)methyl]-N-methyloxamide
CID 2206408
N-[(3-methoxyphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 44902382
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]pentanamide
CID 107568769
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide
CID 93345247
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride
CID 119955853
N-[(3-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914710

Frequently Asked Questions

What is the IUPAC name of 3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide?
The IUPAC name of 3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide (CID 21259011) is 3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide.
What is the SMILES notation for 3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide?
The canonical SMILES for 3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide is COc1cccc(CNC(=O)C(=O)C(N)CC(F)(F)F)c1.
What is the InChIKey of 3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide?
The InChIKey is ULEHCKBLLBLAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-21-9-4-2-3-8(5-9)7-18-12(20)11(19)10(17)6-13(14,15)16/h2-5,10H,6-7,17H2,1H3,(H,18,20).
What are the key properties of 3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide?
3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide has a molecular weight of 304.27 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide is sourced from PubChem (CID 21259011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).