N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide

C18H18F3N3O3S — CID 46563615

IUPACN-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H18F3N3O3S/c1-9(2)16(24-17(26)12-4-3-7-28-12)18(27)22-8-13(25)23-11-6-5-10(19)14(20)15(11)21/h3-7,9,16H,8H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyBMXZRTZAVCUXKG-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.67
Rot. Bonds7

About N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide

N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide (PubChem CID 46563615) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide
PubChem CID46563615
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC NameN-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H18F3N3O3S/c1-9(2)16(24-17(26)12-4-3-7-28-12)18(27)22-8-13(25)23-11-6-5-10(19)14(20)15(11)21/h3-7,9,16H,8H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyBMXZRTZAVCUXKG-UHFFFAOYSA-N
XLogP2.67
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195159
N-[1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119384385
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 7808033
2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558
N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 2934696
4-oxo-4-thiophen-2-yl-N-(2,3,4-trifluorophenyl)butanamide
CID 2379110
N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119432694
N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 87006189
N-[3-methyl-1-[4-(2-methylpropanoylamino)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46669254
N-[1-[(4-hydroxy-2-methylpentyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 111447667
N-[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51194882
N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 30857084

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide (CID 46563615) is N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide is CC(C)C(NC(=O)c1cccs1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide?
The InChIKey is BMXZRTZAVCUXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-9(2)16(24-17(26)12-4-3-7-28-12)18(27)22-8-13(25)23-11-6-5-10(19)14(20)15(11)21/h3-7,9,16H,8H2,1-2H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide?
N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide has a molecular weight of 413.42 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46563615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).