[[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate

C21H18F6N2O7S — CID 87956634

IUPAC[[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ONC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(OCC(F)(F)F)cc3)nc2)CCOCC1)C(F)(F)F
InChIInChI=1S/C21H18F6N2O7S/c22-20(23,24)12-35-14-3-1-13(2-4-14)16-6-5-15(11-28-16)37(32,33)19(7-9-34-10-8-19)17(30)29-36-18(31)21(25,26)27/h1-6,11H,7-10,12H2,(H,29,30)
InChIKeyKZICXBWFZDMBDT-UHFFFAOYSA-N
MW556.44 g/mol
LogP3.15
Rot. Bonds6

About [[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate

[[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87956634) has the molecular formula C21H18F6N2O7S and a molecular weight of 556.44 g/mol. Its IUPAC name is [[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate
PubChem CID87956634
Molecular FormulaC21H18F6N2O7S
Molecular Weight556.44 g/mol
Exact Mass556.07
IUPAC Name[[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ONC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(OCC(F)(F)F)cc3)nc2)CCOCC1)C(F)(F)F
InChIInChI=1S/C21H18F6N2O7S/c22-20(23,24)12-35-14-3-1-13(2-4-14)16-6-5-15(11-28-16)37(32,33)19(7-9-34-10-8-19)17(30)29-36-18(31)21(25,26)27/h1-6,11H,7-10,12H2,(H,29,30)
InChIKeyKZICXBWFZDMBDT-UHFFFAOYSA-N
XLogP3.15
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate (CID 87956634) is [[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate is O=C(ONC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(OCC(F)(F)F)cc3)nc2)CCOCC1)C(F)(F)F.
What is the InChIKey of [[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is KZICXBWFZDMBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O7S/c22-20(23,24)12-35-14-3-1-13(2-4-14)16-6-5-15(11-28-16)37(32,33)19(7-9-34-10-8-19)17(30)29-36-18(31)21(25,26)27/h1-6,11H,7-10,12H2,(H,29,30).
What are the key properties of [[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate?
[[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 556.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carbonyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87956634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).