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

C25H24F3NO3S — CID 23585289

IUPAC2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
SMILESCC(C)(Oc1ccc2c(c1)CCN(c1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2)C(=O)O
InChIInChI=1S/C25H24F3NO3S/c1-24(2,23(30)31)32-20-8-5-16-11-13-29(14-12-18(16)15-20)22-10-9-21(33-22)17-3-6-19(7-4-17)25(26,27)28/h3-10,15H,11-14H2,1-2H3,(H,30,31)
InChIKeyBBLOIMMZFCKDHD-UHFFFAOYSA-N
MW475.53 g/mol
LogP6.28
Rot. Bonds5

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

2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid (PubChem CID 23585289) has the molecular formula C25H24F3NO3S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
PubChem CID23585289
Molecular FormulaC25H24F3NO3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Name2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
SMILESCC(C)(Oc1ccc2c(c1)CCN(c1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2)C(=O)O
InChIInChI=1S/C25H24F3NO3S/c1-24(2,23(30)31)32-20-8-5-16-11-13-29(14-12-18(16)15-20)22-10-9-21(33-22)17-3-6-19(7-4-17)25(26,27)28/h3-10,15H,11-14H2,1-2H3,(H,30,31)
InChIKeyBBLOIMMZFCKDHD-UHFFFAOYSA-N
XLogP6.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 16752722
2-[[3-[[3-Methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585192
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
2-[[3-[[3-Methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585237
2-Methyl-2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585238
2-[[3-[[4-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585290
2-[[5-Methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585340
2-[[3-[1-[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585342
2-[[3-[1-[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585345
2-[[3-[[5-[4-(Trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585394
1-[[3-[[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid
CID 23585447
2-Hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone
CID 58989536

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid (CID 23585289) is 2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid is CC(C)(Oc1ccc2c(c1)CCN(c1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2)C(=O)O.
What is the InChIKey of 2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The InChIKey is BBLOIMMZFCKDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3S/c1-24(2,23(30)31)32-20-8-5-16-11-13-29(14-12-18(16)15-20)22-10-9-21(33-22)17-3-6-19(7-4-17)25(26,27)28/h3-10,15H,11-14H2,1-2H3,(H,30,31).
What are the key properties of 2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid has a molecular weight of 475.53 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid is sourced from PubChem (CID 23585289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).