[[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate

C33H40F4N4O7S2 — CID 155144150

IUPAC[[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate
SMILESCC(=O)ONS(=O)(=O)CC(NC(=O)CCCN(C(C)c1cccc(-c2ccncc2C)c1)S(=O)(=O)c1ccc(F)cc1C(F)(F)F)C(C)(C)C
InChIInChI=1S/C33H40F4N4O7S2/c1-21-19-38-15-14-27(21)25-10-7-9-24(17-25)22(2)41(50(46,47)29-13-12-26(34)18-28(29)33(35,36)37)16-8-11-31(43)39-30(32(4,5)6)20-49(44,45)40-48-23(3)42/h7,9-10,12-15,17-19,22,30,40H,8,11,16,20H2,1-6H3,(H,39,43)
InChIKeyXCPYUFMLUOWFNS-UHFFFAOYSA-N
MW744.83 g/mol
LogP5.68
Rot. Bonds14

About [[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate

[[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate (PubChem CID 155144150) has the molecular formula C33H40F4N4O7S2 and a molecular weight of 744.83 g/mol. Its IUPAC name is [[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate.

Molecular Properties

Compound Name[[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate
PubChem CID155144150
Molecular FormulaC33H40F4N4O7S2
Molecular Weight744.83 g/mol
Exact Mass744.23
IUPAC Name[[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate
SMILESCC(=O)ONS(=O)(=O)CC(NC(=O)CCCN(C(C)c1cccc(-c2ccncc2C)c1)S(=O)(=O)c1ccc(F)cc1C(F)(F)F)C(C)(C)C
InChIInChI=1S/C33H40F4N4O7S2/c1-21-19-38-15-14-27(21)25-10-7-9-24(17-25)22(2)41(50(46,47)29-13-12-26(34)18-28(29)33(35,36)37)16-8-11-31(43)39-30(32(4,5)6)20-49(44,45)40-48-23(3)42/h7,9-10,12-15,17-19,22,30,40H,8,11,16,20H2,1-6H3,(H,39,43)
InChIKeyXCPYUFMLUOWFNS-UHFFFAOYSA-N
XLogP5.68
TPSA151.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.83
LogP ≤ 55.68
H-Bond Donors ≤ 52
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 [[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate?
The IUPAC name of [[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate (CID 155144150) is [[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate.
What is the SMILES notation for [[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate?
The canonical SMILES for [[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate is CC(=O)ONS(=O)(=O)CC(NC(=O)CCCN(C(C)c1cccc(-c2ccncc2C)c1)S(=O)(=O)c1ccc(F)cc1C(F)(F)F)C(C)(C)C.
What is the InChIKey of [[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate?
The InChIKey is XCPYUFMLUOWFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F4N4O7S2/c1-21-19-38-15-14-27(21)25-10-7-9-24(17-25)22(2)41(50(46,47)29-13-12-26(34)18-28(29)33(35,36)37)16-8-11-31(43)39-30(32(4,5)6)20-49(44,45)40-48-23(3)42/h7,9-10,12-15,17-19,22,30,40H,8,11,16,20H2,1-6H3,(H,39,43).
What are the key properties of [[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate?
[[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate has a molecular weight of 744.83 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-3,3-dimethylbutyl]sulfonylamino] acetate is sourced from PubChem (CID 155144150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).