2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid

C22H24F3NO3S — CID 143563987

IUPAC2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CCN(CCSCc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C22H24F3NO3S/c23-22(24,25)19-4-1-16(2-5-19)15-30-12-11-26-9-7-17-3-6-20(29-14-21(27)28)13-18(17)8-10-26/h1-6,13H,7-12,14-15H2,(H,27,28)
InChIKeyQTSKCOPCLVNCIL-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.50
Rot. Bonds8

About 2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid

2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (PubChem CID 143563987) has the molecular formula C22H24F3NO3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
PubChem CID143563987
Molecular FormulaC22H24F3NO3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CCN(CCSCc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C22H24F3NO3S/c23-22(24,25)19-4-1-16(2-5-19)15-30-12-11-26-9-7-17-3-6-20(29-14-21(27)28)13-18(17)8-10-26/h1-6,13H,7-12,14-15H2,(H,27,28)
InChIKeyQTSKCOPCLVNCIL-UHFFFAOYSA-N
XLogP4.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
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
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
2-[[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 19855465
3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 59257929
2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585395
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
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758512
[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea
CID 169116242
3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67160968
2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279784
1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone
CID 72694922

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (CID 143563987) is 2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is O=C(O)COc1ccc2c(c1)CCN(CCSCc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
The InChIKey is QTSKCOPCLVNCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3S/c23-22(24,25)19-4-1-16(2-5-19)15-30-12-11-26-9-7-17-3-6-20(29-14-21(27)28)13-18(17)8-10-26/h1-6,13H,7-12,14-15H2,(H,27,28).
What are the key properties of 2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?
2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid has a molecular weight of 439.50 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is sourced from PubChem (CID 143563987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).