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

C27H29F2NO3S — CID 59212092

IUPAC2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(C)(F)F)cc3)s1)CC2)C(=O)O
InChIInChI=1S/C27H29F2NO3S/c1-26(2,25(31)32)33-22-9-6-18-12-14-30(15-13-20(18)16-22)17-23-10-11-24(34-23)19-4-7-21(8-5-19)27(3,28)29/h4-11,16H,12-15,17H2,1-3H3,(H,31,32)
InChIKeyRATRWFSHVRGMJW-UHFFFAOYSA-N
MW485.60 g/mol
LogP6.37
Rot. Bonds7

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

2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid (PubChem CID 59212092) has the molecular formula C27H29F2NO3S and a molecular weight of 485.60 g/mol. Its IUPAC name is 2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
PubChem CID59212092
Molecular FormulaC27H29F2NO3S
Molecular Weight485.60 g/mol
Exact Mass485.18
IUPAC Name2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(C)(F)F)cc3)s1)CC2)C(=O)O
InChIInChI=1S/C27H29F2NO3S/c1-26(2,25(31)32)33-22-9-6-18-12-14-30(15-13-20(18)16-22)17-23-10-11-24(34-23)19-4-7-21(8-5-19)27(3,28)29/h4-11,16H,12-15,17H2,1-3H3,(H,31,32)
InChIKeyRATRWFSHVRGMJW-UHFFFAOYSA-N
XLogP6.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(4-((4-Phenyl-5-trifluoromethyl-2-thienyl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10127475
1-(3-Methoxy-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10310952
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid (CID 59212092) is 2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid is CC(C)(Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(C)(F)F)cc3)s1)CC2)C(=O)O.
What is the InChIKey of 2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid?
The InChIKey is RATRWFSHVRGMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO3S/c1-26(2,25(31)32)33-22-9-6-18-12-14-30(15-13-20(18)16-22)17-23-10-11-24(34-23)19-4-7-21(8-5-19)27(3,28)29/h4-11,16H,12-15,17H2,1-3H3,(H,31,32).
What are the key properties of 2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid?
2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid has a molecular weight of 485.60 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-[4-(1,1-difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 59212092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).