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

C26H24F3NO3S — CID 23585447

IUPAC1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)s2)CC3)CC1
InChIInChI=1S/C26H24F3NO3S/c27-26(28,29)20-4-1-18(2-5-20)23-8-7-22(34-23)16-30-13-9-17-3-6-21(15-19(17)10-14-30)33-25(11-12-25)24(31)32/h1-8,15H,9-14,16H2,(H,31,32)
InChIKeyIADMKGCSJRRFAQ-UHFFFAOYSA-N
MW487.54 g/mol
LogP6.03
Rot. Bonds6

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

1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid (PubChem CID 23585447) has the molecular formula C26H24F3NO3S and a molecular weight of 487.54 g/mol. Its IUPAC name is 1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid
PubChem CID23585447
Molecular FormulaC26H24F3NO3S
Molecular Weight487.54 g/mol
Exact Mass487.14
IUPAC Name1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)s2)CC3)CC1
InChIInChI=1S/C26H24F3NO3S/c27-26(28,29)20-4-1-18(2-5-20)23-8-7-22(34-23)16-30-13-9-17-3-6-21(15-19(17)10-14-30)33-25(11-12-25)24(31)32/h1-8,15H,9-14,16H2,(H,31,32)
InChIKeyIADMKGCSJRRFAQ-UHFFFAOYSA-N
XLogP6.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-(2-Naphthyloxy)-1-(3-thienylmethyl)piperidine-4-carboxylic acid
CID 70735674
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-Methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585289
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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid?
The IUPAC name of 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) is 1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid is O=C(O)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)s2)CC3)CC1.
What is the InChIKey of 1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid?
The InChIKey is IADMKGCSJRRFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO3S/c27-26(28,29)20-4-1-18(2-5-20)23-8-7-22(34-23)16-30-13-9-17-3-6-21(15-19(17)10-14-30)33-25(11-12-25)24(31)32/h1-8,15H,9-14,16H2,(H,31,32).
What are the key properties of 1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid?
1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid has a molecular weight of 487.54 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 23585447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).