2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide

C39H33F6N5O4S — CID 4701176

IUPAC2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C39H33F6N5O4S/c40-38(41,42)28-12-9-14-30(23-28)46-36(51)34(37(52)47-31-15-10-13-29(24-31)39(43,44)45)22-27-25-50(32-16-4-3-5-17-32)48-35(27)26-11-8-18-33(21-26)55(53,54)49-19-6-1-2-7-20-49/h3-5,8-18,21-25H,1-2,6-7,19-20H2,(H,46,51)(H,47,52)
InChIKeyJGIUEUOLFKNCMI-UHFFFAOYSA-N
MW781.78 g/mol
LogP8.80
Rot. Bonds9

About 2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide

2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 4701176) has the molecular formula C39H33F6N5O4S and a molecular weight of 781.78 g/mol. Its IUPAC name is 2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID4701176
Molecular FormulaC39H33F6N5O4S
Molecular Weight781.78 g/mol
Exact Mass781.22
IUPAC Name2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C39H33F6N5O4S/c40-38(41,42)28-12-9-14-30(23-28)46-36(51)34(37(52)47-31-15-10-13-29(24-31)39(43,44)45)22-27-25-50(32-16-4-3-5-17-32)48-35(27)26-11-8-18-33(21-26)55(53,54)49-19-6-1-2-7-20-49/h3-5,8-18,21-25H,1-2,6-7,19-20H2,(H,46,51)(H,47,52)
InChIKeyJGIUEUOLFKNCMI-UHFFFAOYSA-N
XLogP8.80
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.78
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 4700640
ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2025355
(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806507
(E)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 2013769
2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
CID 4113547
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 98169051
(Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18806473
2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3823160
4-[(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6193538
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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of 2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide (CID 4701176) is 2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for 2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for 2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide is O=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is JGIUEUOLFKNCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F6N5O4S/c40-38(41,42)28-12-9-14-30(23-28)46-36(51)34(37(52)47-31-15-10-13-29(24-31)39(43,44)45)22-27-25-50(32-16-4-3-5-17-32)48-35(27)26-11-8-18-33(21-26)55(53,54)49-19-6-1-2-7-20-49/h3-5,8-18,21-25H,1-2,6-7,19-20H2,(H,46,51)(H,47,52).
What are the key properties of 2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 781.78 g/mol, XLogP of 8.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 4701176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).