2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid

C21H20F3NO4 — CID 85065177

IUPAC2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H20F3NO4/c1-3-15(20(27)28)10-14-6-9-18(29-2)17(11-14)19(26)25-12-13-4-7-16(8-5-13)21(22,23)24/h4-11H,3,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyBRSFJRDXVFLOMX-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.52
Rot. Bonds7

About 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid

2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid (PubChem CID 85065177) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
PubChem CID85065177
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H20F3NO4/c1-3-15(20(27)28)10-14-6-9-18(29-2)17(11-14)19(26)25-12-13-4-7-16(8-5-13)21(22,23)24/h4-11H,3,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyBRSFJRDXVFLOMX-UHFFFAOYSA-N
XLogP4.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]acetate
CID 139985258
methyl 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2,2-dimethylpropanoate
CID 18678023
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 91486477
sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate
CID 23710452
2-methoxy-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 11420595
2-methoxy-N-(2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 167264759
2-hydroxy-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31694167
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
2-methoxy-5-[[[2-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 45384591
3-bromo-4-hydroxy-5-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 17478378

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid?
The IUPAC name of 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid (CID 85065177) is 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid is CCC(=Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid?
The InChIKey is BRSFJRDXVFLOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-3-15(20(27)28)10-14-6-9-18(29-2)17(11-14)19(26)25-12-13-4-7-16(8-5-13)21(22,23)24/h4-11H,3,12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid?
2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid has a molecular weight of 407.39 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 85065177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).