3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid

C25H25F3N2O4 — CID 143563930

IUPAC3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1CN1CCc2ccc(OCCC(=O)O)cc2CC1
InChIInChI=1S/C25H25F3N2O4/c1-16-22(34-24(29-16)18-2-5-20(6-3-18)25(26,27)28)15-30-11-8-17-4-7-21(14-19(17)9-12-30)33-13-10-23(31)32/h2-7,14H,8-13,15H2,1H3,(H,31,32)
InChIKeyHLAHODMEXNMSQG-UHFFFAOYSA-N
MW474.48 g/mol
LogP5.12
Rot. Bonds7

About 3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid

3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid (PubChem CID 143563930) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
PubChem CID143563930
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1CN1CCc2ccc(OCCC(=O)O)cc2CC1
InChIInChI=1S/C25H25F3N2O4/c1-16-22(34-24(29-16)18-2-5-20(6-3-18)25(26,27)28)15-30-11-8-17-4-7-21(14-19(17)9-12-30)33-13-10-23(31)32/h2-7,14H,8-13,15H2,1H3,(H,31,32)
InChIKeyHLAHODMEXNMSQG-UHFFFAOYSA-N
XLogP5.12
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid with MolForge

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Related Compounds

1-[2-[4-[3-(2,3-dihydro-1H-inden-5-yloxy)propoxy]phenyl]-4-methyl-1,3-oxazol-5-yl]ethanone
CID 91231788
3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid
CID 139445445
tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate
CID 59212102
2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585236
3-[2-(methylaminomethyl)-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 142193850
2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]-2-methylpropanoic acid
CID 11213909
2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid
CID 11155355
2-[4-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-oxazol-5-yl]acetic acid
CID 82488298
2-methyl-2-[[3-[[4-methyl-2-[(1E,3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trienyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 88884469
2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 143563987
(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 24851440
ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate
CID 23563116

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The IUPAC name of 3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid (CID 143563930) is 3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CN1CCc2ccc(OCCC(=O)O)cc2CC1.
What is the InChIKey of 3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The InChIKey is HLAHODMEXNMSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c1-16-22(34-24(29-16)18-2-5-20(6-3-18)25(26,27)28)15-30-11-8-17-4-7-21(14-19(17)9-12-30)33-13-10-23(31)32/h2-7,14H,8-13,15H2,1H3,(H,31,32).
What are the key properties of 3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid has a molecular weight of 474.48 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid is sourced from PubChem (CID 143563930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).