5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

C18H15F6N5O6S — CID 167886483

IUPAC5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NS(=O)(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)c1ncoc1C1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14F3N5O4S.C2HF3O2/c17-16(18,19)15(23-24-15)9-3-5-10(6-4-9)29(26,27)22-14(25)12-13(28-8-21-12)11-2-1-7-20-11;3-2(4,5)1(6)7/h3-6,8,11,20H,1-2,7H2,(H,22,25);(H,6,7)
InChIKeyRAFPDAPBXJAXGO-UHFFFAOYSA-N
MW543.40 g/mol
LogP3.03
Rot. Bonds5

About 5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167886483) has the molecular formula C18H15F6N5O6S and a molecular weight of 543.40 g/mol. Its IUPAC name is 5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167886483
Molecular FormulaC18H15F6N5O6S
Molecular Weight543.40 g/mol
Exact Mass543.06
IUPAC Name5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NS(=O)(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)c1ncoc1C1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14F3N5O4S.C2HF3O2/c17-16(18,19)15(23-24-15)9-3-5-10(6-4-9)29(26,27)22-14(25)12-13(28-8-21-12)11-2-1-7-20-11;3-2(4,5)1(6)7/h3-6,8,11,20H,1-2,7H2,(H,22,25);(H,6,7)
InChIKeyRAFPDAPBXJAXGO-UHFFFAOYSA-N
XLogP3.03
TPSA163.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.40
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 167886483) is 5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NS(=O)(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)c1ncoc1C1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RAFPDAPBXJAXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O4S.C2HF3O2/c17-16(18,19)15(23-24-15)9-3-5-10(6-4-9)29(26,27)22-14(25)12-13(28-8-21-12)11-2-1-7-20-11;3-2(4,5)1(6)7/h3-6,8,11,20H,1-2,7H2,(H,22,25);(H,6,7).
What are the key properties of 5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrolidin-2-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167886483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).