2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid

C27H25F4NO4 — CID 59218928

IUPAC2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1cccc(-c2ccc(OC)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)c1)C(=O)O
InChIInChI=1S/C27H25F4NO4/c1-3-17(26(34)35)11-16-5-4-6-18(12-16)19-7-10-24(36-2)20(13-19)15-32-25(33)22-9-8-21(14-23(22)28)27(29,30)31/h4-10,12-14,17H,3,11,15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyUJPQOLKXBBYXGJ-UHFFFAOYSA-N
MW503.49 g/mol
LogP6.10
Rot. Bonds9

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

2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid (PubChem CID 59218928) has the molecular formula C27H25F4NO4 and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
PubChem CID59218928
Molecular FormulaC27H25F4NO4
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1cccc(-c2ccc(OC)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)c1)C(=O)O
InChIInChI=1S/C27H25F4NO4/c1-3-17(26(34)35)11-16-5-4-6-18(12-16)19-7-10-24(36-2)20(13-19)15-32-25(33)22-9-8-21(14-23(22)28)27(29,30)31/h4-10,12-14,17H,3,11,15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyUJPQOLKXBBYXGJ-UHFFFAOYSA-N
XLogP6.10
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 ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic 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
2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid
CID 59218976
2-[[4-methoxy-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11760451
ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 10972172
(2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11567447
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 46880012
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid
CID 46879903
2-[[4-methoxy-3-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]methyl]butanoic acid
CID 22494205
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 52941520
3-[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]propanoic acid
CID 59219280
2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59219155

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid (CID 59218928) is 2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid is CCC(Cc1cccc(-c2ccc(OC)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)c1)C(=O)O.
What is the InChIKey of 2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid?
The InChIKey is UJPQOLKXBBYXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO4/c1-3-17(26(34)35)11-16-5-4-6-18(12-16)19-7-10-24(36-2)20(13-19)15-32-25(33)22-9-8-21(14-23(22)28)27(29,30)31/h4-10,12-14,17H,3,11,15H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid?
2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid has a molecular weight of 503.49 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 59218928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).