4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

C14H18F3N3O2 — CID 34635942

IUPAC4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESC[C@@H](C(N)=O)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H18F3N3O2/c1-9(12(18)21)20(2)7-10-3-5-11(6-4-10)13(22)19-8-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H2,18,21)(H,19,22)/t9-/m0/s1
InChIKeyQJAUJPVVXVUDCE-VIFPVBQESA-N
MW317.31 g/mol
LogP1.28
Rot. Bonds6

About 4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 34635942) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID34635942
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESC[C@@H](C(N)=O)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H18F3N3O2/c1-9(12(18)21)20(2)7-10-3-5-11(6-4-10)13(22)19-8-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H2,18,21)(H,19,22)/t9-/m0/s1
InChIKeyQJAUJPVVXVUDCE-VIFPVBQESA-N
XLogP1.28
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34635086
4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 33394641
4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34640796
3-fluoro-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide
CID 39997798
4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 33394860
ethane;4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 145192130
4-[2-(methanesulfonamido)ethyl]-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide
CID 30806953
N,2,5-trimethyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]furan-3-carboxamide
CID 38456028
4-(carbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 47137889
4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 33394615
4-[[methyl-(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 154856564
N,1-dimethyl-2-oxo-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]pyridine-4-carboxamide
CID 38456683

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 34635942) is 4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is C[C@@H](C(N)=O)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is QJAUJPVVXVUDCE-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-9(12(18)21)20(2)7-10-3-5-11(6-4-10)13(22)19-8-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H2,18,21)(H,19,22)/t9-/m0/s1.
What are the key properties of 4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 317.31 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 34635942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).