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

C24H22F3NO4S — CID 23585394

IUPAC2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C24H22F3NO4S/c25-24(26,27)32-19-4-2-17(3-5-19)22-8-7-21(33-22)14-28-11-9-16-1-6-20(31-15-23(29)30)13-18(16)10-12-28/h1-8,13H,9-12,14-15H2,(H,29,30)
InChIKeyLXULHALZNUFREO-UHFFFAOYSA-N
MW477.50 g/mol
LogP5.38
Rot. Bonds7

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

2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (PubChem CID 23585394) has the molecular formula C24H22F3NO4S and a molecular weight of 477.50 g/mol. Its IUPAC name is 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
PubChem CID23585394
Molecular FormulaC24H22F3NO4S
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC Name2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C24H22F3NO4S/c25-24(26,27)32-19-4-2-17(3-5-19)22-8-7-21(33-22)14-28-11-9-16-1-6-20(31-15-23(29)30)13-18(16)10-12-28/h1-8,13H,9-12,14-15H2,(H,29,30)
InChIKeyLXULHALZNUFREO-UHFFFAOYSA-N
XLogP5.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (CID 23585394) is 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is O=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2.
What is the InChIKey of 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The InChIKey is LXULHALZNUFREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4S/c25-24(26,27)32-19-4-2-17(3-5-19)22-8-7-21(33-22)14-28-11-9-16-1-6-20(31-15-23(29)30)13-18(16)10-12-28/h1-8,13H,9-12,14-15H2,(H,29,30).
What are the key properties of 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid has a molecular weight of 477.50 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is sourced from PubChem (CID 23585394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).