(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide

C14H18F3N3O2 — CID 8712385

IUPAC(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N(C)CC(=O)N(C)C
InChIInChI=1S/C14H18F3N3O2/c1-8(20(4)7-11(21)19(2)3)14(22)18-10-6-5-9(15)12(16)13(10)17/h5-6,8H,7H2,1-4H3,(H,18,22)/t8-/m0/s1
InChIKeyVBJCEQHWRAIQID-QMMMGPOBSA-N
MW317.31 g/mol
LogP1.45
Rot. Bonds5

About (2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 8712385) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is (2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID8712385
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N(C)CC(=O)N(C)C
InChIInChI=1S/C14H18F3N3O2/c1-8(20(4)7-11(21)19(2)3)14(22)18-10-6-5-9(15)12(16)13(10)17/h5-6,8H,7H2,1-4H3,(H,18,22)/t8-/m0/s1
InChIKeyVBJCEQHWRAIQID-QMMMGPOBSA-N
XLogP1.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 2439515
(2R)-2-[methyl(2-phenoxyethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8797312
(2S)-2-[(4-methoxyphenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 2574471
(2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9102269
(2R)-2-[(3-chlorophenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9251072
(2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9169420
1-propan-2-yl-3-(2,3,4-trifluorophenyl)urea
CID 47173418
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
(2R)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712415
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712413
(2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide
CID 8709944
2-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8550801

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide (CID 8712385) is (2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N(C)CC(=O)N(C)C.
What is the InChIKey of (2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is VBJCEQHWRAIQID-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-8(20(4)7-11(21)19(2)3)14(22)18-10-6-5-9(15)12(16)13(10)17/h5-6,8H,7H2,1-4H3,(H,18,22)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 317.31 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 8712385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).