4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

C23H20F6N4O5S2 — CID 25057365

IUPAC4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H20F6N4O5S2/c1-13(34)32-8-9-33(17(12-32)21(35)30-11-14-2-4-15(5-3-14)22(24,25)26)40(36,37)20-7-6-18(39-20)16-10-19(38-31-16)23(27,28)29/h2-7,10,17H,8-9,11-12H2,1H3,(H,30,35)
InChIKeyAKEJQUMFRPSXDR-UHFFFAOYSA-N
MW610.56 g/mol
LogP3.98
Rot. Bonds6

About 4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 25057365) has the molecular formula C23H20F6N4O5S2 and a molecular weight of 610.56 g/mol. Its IUPAC name is 4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
PubChem CID25057365
Molecular FormulaC23H20F6N4O5S2
Molecular Weight610.56 g/mol
Exact Mass610.08
IUPAC Name4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H20F6N4O5S2/c1-13(34)32-8-9-33(17(12-32)21(35)30-11-14-2-4-15(5-3-14)22(24,25)26)40(36,37)20-7-6-18(39-20)16-10-19(38-31-16)23(27,28)29/h2-7,10,17H,8-9,11-12H2,1H3,(H,30,35)
InChIKeyAKEJQUMFRPSXDR-UHFFFAOYSA-N
XLogP3.98
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The IUPAC name of 4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (CID 25057365) is 4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is AKEJQUMFRPSXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N4O5S2/c1-13(34)32-8-9-33(17(12-32)21(35)30-11-14-2-4-15(5-3-14)22(24,25)26)40(36,37)20-7-6-18(39-20)16-10-19(38-31-16)23(27,28)29/h2-7,10,17H,8-9,11-12H2,1H3,(H,30,35).
What are the key properties of 4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 610.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 25057365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).