5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid

C27H25F4NO4 — CID 46880012

IUPAC5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
SMILESCCCCOc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-7-17(18-6-5-16(2)22(13-18)26(34)35)12-19(24)15-32-25(33)21-9-8-20(14-23(21)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyVHHPOJGXZXTKKK-UHFFFAOYSA-N
MW503.49 g/mol
LogP6.63
Rot. Bonds9

About 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid

5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid (PubChem CID 46880012) has the molecular formula C27H25F4NO4 and a molecular weight of 503.49 g/mol. Its IUPAC name is 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
PubChem CID46880012
Molecular FormulaC27H25F4NO4
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
SMILESCCCCOc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-7-17(18-6-5-16(2)22(13-18)26(34)35)12-19(24)15-32-25(33)21-9-8-20(14-23(21)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyVHHPOJGXZXTKKK-UHFFFAOYSA-N
XLogP6.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 52941520
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid
CID 46879903
2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid
CID 59218976
4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid
CID 73356704
2-fluoro-N-[[5-(3-formyl-4-methoxyphenyl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide
CID 89092678
2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
CID 59218928
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172
2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid
CID 91489982
2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712409
5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid
CID 91592165
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 59219230
N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 89092657

Frequently Asked Questions

What is the IUPAC name of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid (CID 46880012) is 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid is CCCCOc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid?
The InChIKey is VHHPOJGXZXTKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-7-17(18-6-5-16(2)22(13-18)26(34)35)12-19(24)15-32-25(33)21-9-8-20(14-23(21)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid?
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid has a molecular weight of 503.49 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 46880012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).