2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide

C27H22F6N2O2 — CID 87963915

IUPAC2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
SMILESCC(C)c1ccc(C=C(C(N)=O)C(=O)N(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H22F6N2O2/c1-16(2)18-11-9-17(10-12-18)13-23(24(34)36)25(37)35(21-7-3-5-19(14-21)26(28,29)30)22-8-4-6-20(15-22)27(31,32)33/h3-16H,1-2H3,(H2,34,36)
InChIKeyGOSVFLASEYRJKG-UHFFFAOYSA-N
MW520.47 g/mol
LogP7.08
Rot. Bonds6

About 2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide

2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 87963915) has the molecular formula C27H22F6N2O2 and a molecular weight of 520.47 g/mol. Its IUPAC name is 2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID87963915
Molecular FormulaC27H22F6N2O2
Molecular Weight520.47 g/mol
Exact Mass520.16
IUPAC Name2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
SMILESCC(C)c1ccc(C=C(C(N)=O)C(=O)N(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H22F6N2O2/c1-16(2)18-11-9-17(10-12-18)13-23(24(34)36)25(37)35(21-7-3-5-19(14-21)26(28,29)30)22-8-4-6-20(15-22)27(31,32)33/h3-16H,1-2H3,(H2,34,36)
InChIKeyGOSVFLASEYRJKG-UHFFFAOYSA-N
XLogP7.08
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
CID 87963755
(2E)-N-(1H-indol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 11420463
(E)-N-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957085
3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 18471636
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 159194263
2-N,2-N-bis[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 53437295
4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 70144203
2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
CID 87767037
N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 7929512
(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858523
4-propan-2-yl-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639338

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of 2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide (CID 87963915) is 2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for 2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for 2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide is CC(C)c1ccc(C=C(C(N)=O)C(=O)N(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is GOSVFLASEYRJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N2O2/c1-16(2)18-11-9-17(10-12-18)13-23(24(34)36)25(37)35(21-7-3-5-19(14-21)26(28,29)30)22-8-4-6-20(15-22)27(31,32)33/h3-16H,1-2H3,(H2,34,36).
What are the key properties of 2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 520.47 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 87963915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).