5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C20H21F7N4O3S — CID 44527030

IUPAC5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1sc(N2CCN(C)CC2)nc1C(=O)Nc1ccc(F)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20F4N4OS.C2HF3O2/c1-3-14-15(24-17(28-14)26-8-6-25(2)7-9-26)16(27)23-13-5-4-11(19)10-12(13)18(20,21)22;3-2(4,5)1(6)7/h4-5,10H,3,6-9H2,1-2H3,(H,23,27);(H,6,7)
InChIKeyNYFXDSLQQQAWEQ-UHFFFAOYSA-N
MW530.47 g/mol
LogP4.50
Rot. Bonds4

About 5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527030) has the molecular formula C20H21F7N4O3S and a molecular weight of 530.47 g/mol. Its IUPAC name is 5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527030
Molecular FormulaC20H21F7N4O3S
Molecular Weight530.47 g/mol
Exact Mass530.12
IUPAC Name5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1sc(N2CCN(C)CC2)nc1C(=O)Nc1ccc(F)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20F4N4OS.C2HF3O2/c1-3-14-15(24-17(28-14)26-8-6-25(2)7-9-26)16(27)23-13-5-4-11(19)10-12(13)18(20,21)22;3-2(4,5)1(6)7/h4-5,10H,3,6-9H2,1-2H3,(H,23,27);(H,6,7)
InChIKeyNYFXDSLQQQAWEQ-UHFFFAOYSA-N
XLogP4.50
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 44527030) is 5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is CCc1sc(N2CCN(C)CC2)nc1C(=O)Nc1ccc(F)cc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NYFXDSLQQQAWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4OS.C2HF3O2/c1-3-14-15(24-17(28-14)26-8-6-25(2)7-9-26)16(27)23-13-5-4-11(19)10-12(13)18(20,21)22;3-2(4,5)1(6)7/h4-5,10H,3,6-9H2,1-2H3,(H,23,27);(H,6,7).
What are the key properties of 5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).