3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid

C26H24F3NO4 — CID 11328910

IUPAC3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C26H24F3NO4/c1-16-13-22(9-6-19(16)7-11-24(31)32)34-21-5-3-4-18(14-21)15-30-25(33)23-10-8-20(12-17(23)2)26(27,28)29/h3-6,8-10,12-14H,7,11,15H2,1-2H3,(H,30,33)(H,31,32)
InChIKeySWUZQDVMRRMTCS-UHFFFAOYSA-N
MW471.48 g/mol
LogP6.06
Rot. Bonds8

About 3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid

3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid (PubChem CID 11328910) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid
PubChem CID11328910
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Name3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C26H24F3NO4/c1-16-13-22(9-6-19(16)7-11-24(31)32)34-21-5-3-4-18(14-21)15-30-25(33)23-10-8-20(12-17(23)2)26(27,28)29/h3-6,8-10,12-14H,7,11,15H2,1-2H3,(H,30,33)(H,31,32)
InChIKeySWUZQDVMRRMTCS-UHFFFAOYSA-N
XLogP6.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid with MolForge

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Related Compounds

Am-211
CID 44158492
Adomeglivant
CID 91933867
Krp-101
CID 9825046
2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-
CID 122566
YAP/TAZ inhibitor-3
CID 155214091
Cbobnea
CID 9957516
(2s)-2-{4-Butoxy-3-[({[2-Fluoro-4-(Trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic Acid
CID 16220190
(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
CID 11711595
Benzamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-
CID 3071639
N-(3-(trifluoromethyl)benzyl)-4-phenoxybenzamide
CID 11703439
(2s)-2-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic Acid
CID 25243830
N-(3-(trifluoromethoxy)benzyl)-4-phenoxybenzamide
CID 44405454

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid (CID 11328910) is 3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid is Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid?
The InChIKey is SWUZQDVMRRMTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4/c1-16-13-22(9-6-19(16)7-11-24(31)32)34-21-5-3-4-18(14-21)15-30-25(33)23-10-8-20(12-17(23)2)26(27,28)29/h3-6,8-10,12-14H,7,11,15H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid?
3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid has a molecular weight of 471.48 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 11328910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).