methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate

C20H21F3N2O3S — CID 60524144

IUPACmethyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN(C1CC1)C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3S/c1-12(13-4-3-5-14(10-13)20(21,22)23)25(15-6-7-15)11-17(26)24-16-8-9-29-18(16)19(27)28-2/h3-5,8-10,12,15H,6-7,11H2,1-2H3,(H,24,26)
InChIKeyLRSVDOORSMHEOT-UHFFFAOYSA-N
MW426.46 g/mol
LogP4.72
Rot. Bonds7

About methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate (PubChem CID 60524144) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate
PubChem CID60524144
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Namemethyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN(C1CC1)C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3S/c1-12(13-4-3-5-14(10-13)20(21,22)23)25(15-6-7-15)11-17(26)24-16-8-9-29-18(16)19(27)28-2/h3-5,8-10,12,15H,6-7,11H2,1-2H3,(H,24,26)
InChIKeyLRSVDOORSMHEOT-UHFFFAOYSA-N
XLogP4.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide
CID 60568133
2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-N-(methylcarbamoyl)acetamide
CID 60524200
2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-N-(2-methylpropylcarbamoyl)acetamide
CID 55861033
N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide
CID 56525313
N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide
CID 52736270
N-tert-butyl-2-[[2-[cyclopropyl-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide
CID 52736272
methyl 3-[[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]acetyl]amino]thiophene-2-carboxylate
CID 55827383
2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 60524322
methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 2745013
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520
5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 60524410
3-amino-N-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 99849482

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate (CID 60524144) is methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN(C1CC1)C(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is LRSVDOORSMHEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-12(13-4-3-5-14(10-13)20(21,22)23)25(15-6-7-15)11-17(26)24-16-8-9-29-18(16)19(27)28-2/h3-5,8-10,12,15H,6-7,11H2,1-2H3,(H,24,26).
What are the key properties of methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 426.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 60524144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).