3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid

C30H25F3N4O4 — CID 51348758

IUPAC3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
SMILESCc1noc(-c2ccc(-c3ccc(CCC(=O)O)cc3)cc2)c1C(O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C30H25F3N4O4/c1-18-27(28(40)25-17-37(36-34-25)16-20-3-2-4-24(15-20)30(31,32)33)29(41-35-18)23-12-10-22(11-13-23)21-8-5-19(6-9-21)7-14-26(38)39/h2-6,8-13,15,17,28,40H,7,14,16H2,1H3,(H,38,39)
InChIKeyNFUPKAALQPPUPO-UHFFFAOYSA-N
MW562.55 g/mol
LogP6.07
Rot. Bonds9

About 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid

3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid (PubChem CID 51348758) has the molecular formula C30H25F3N4O4 and a molecular weight of 562.55 g/mol. Its IUPAC name is 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
PubChem CID51348758
Molecular FormulaC30H25F3N4O4
Molecular Weight562.55 g/mol
Exact Mass562.18
IUPAC Name3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
SMILESCc1noc(-c2ccc(-c3ccc(CCC(=O)O)cc3)cc2)c1C(O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C30H25F3N4O4/c1-18-27(28(40)25-17-37(36-34-25)16-20-3-2-4-24(15-20)30(31,32)33)29(41-35-18)23-12-10-22(11-13-23)21-8-5-19(6-9-21)7-14-26(38)39/h2-6,8-13,15,17,28,40H,7,14,16H2,1H3,(H,38,39)
InChIKeyNFUPKAALQPPUPO-UHFFFAOYSA-N
XLogP6.07
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid (CID 51348758) is 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid is Cc1noc(-c2ccc(-c3ccc(CCC(=O)O)cc3)cc2)c1C(O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The InChIKey is NFUPKAALQPPUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O4/c1-18-27(28(40)25-17-37(36-34-25)16-20-3-2-4-24(15-20)30(31,32)33)29(41-35-18)23-12-10-22(11-13-23)21-8-5-19(6-9-21)7-14-26(38)39/h2-6,8-13,15,17,28,40H,7,14,16H2,1H3,(H,38,39).
What are the key properties of 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid has a molecular weight of 562.55 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 51348758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).