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

C24H18F5NO4 — CID 59218976

IUPAC2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c(F)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C24H18F5NO4/c1-12-7-19(25)18(23(32)33)10-17(12)13-3-6-21(34-2)14(8-13)11-30-22(31)16-5-4-15(9-20(16)26)24(27,28)29/h3-10H,11H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyYGRWYPZWNCHDRC-UHFFFAOYSA-N
MW479.40 g/mol
LogP5.60
Rot. Bonds6

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

2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid (PubChem CID 59218976) has the molecular formula C24H18F5NO4 and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid
PubChem CID59218976
Molecular FormulaC24H18F5NO4
Molecular Weight479.40 g/mol
Exact Mass479.12
IUPAC Name2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c(F)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C24H18F5NO4/c1-12-7-19(25)18(23(32)33)10-17(12)13-3-6-21(34-2)14(8-13)11-30-22(31)16-5-4-15(9-20(16)26)24(27,28)29/h3-10H,11H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyYGRWYPZWNCHDRC-UHFFFAOYSA-N
XLogP5.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid with MolForge

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Related Compounds

2-fluoro-N-[[5-(3-formyl-4-methoxyphenyl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide
CID 89092678
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 46880012
2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
CID 59218928
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid
CID 46879903
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 52941520
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755421
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219006
2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid
CID 91489982
2-fluoro-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755403
2-chloro-5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]benzoic acid
CID 59219274
3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219284
4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid
CID 73356704

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid?
The IUPAC name of 2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid (CID 59218976) is 2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid is COc1ccc(-c2cc(C(=O)O)c(F)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid?
The InChIKey is YGRWYPZWNCHDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5NO4/c1-12-7-19(25)18(23(32)33)10-17(12)13-3-6-21(34-2)14(8-13)11-30-22(31)16-5-4-15(9-20(16)26)24(27,28)29/h3-10H,11H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid?
2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid has a molecular weight of 479.40 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid is sourced from PubChem (CID 59218976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).