4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid

C21H20F5N5O4S — CID 154928562

IUPAC4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccc(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F2N5O2S.C2HF3O2/c1-23-18(27)13-4-2-12(3-5-13)16-7-6-15(29-16)10-25-11-24-26(19(25)28)9-14(8-22)17(20)21;3-2(4,5)1(6)7/h2-7,11H,8-10,22H2,1H3,(H,23,27);(H,6,7)
InChIKeyXLSMSDDBCKCIND-UHFFFAOYSA-N
MW533.48 g/mol
LogP2.92
Rot. Bonds7

About 4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid

4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 154928562) has the molecular formula C21H20F5N5O4S and a molecular weight of 533.48 g/mol. Its IUPAC name is 4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID154928562
Molecular FormulaC21H20F5N5O4S
Molecular Weight533.48 g/mol
Exact Mass533.12
IUPAC Name4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccc(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F2N5O2S.C2HF3O2/c1-23-18(27)13-4-2-12(3-5-13)16-7-6-15(29-16)10-25-11-24-26(19(25)28)9-14(8-22)17(20)21;3-2(4,5)1(6)7/h2-7,11H,8-10,22H2,1H3,(H,23,27);(H,6,7)
InChIKeyXLSMSDDBCKCIND-UHFFFAOYSA-N
XLogP2.92
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid (CID 154928562) is 4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccc(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is XLSMSDDBCKCIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2S.C2HF3O2/c1-23-18(27)13-4-2-12(3-5-13)16-7-6-15(29-16)10-25-11-24-26(19(25)28)9-14(8-22)17(20)21;3-2(4,5)1(6)7/h2-7,11H,8-10,22H2,1H3,(H,23,27);(H,6,7).
What are the key properties of 4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154928562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).