sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide

C104H118F12N3NaO12S4 — CID 158914033

IUPACsodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide
SMILESC.CC1CCCO1.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1sc(-c3ccc(C(F)(F)F)cc3)cc1C)CC2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1sc(-c3ccc(C(F)(F)F)cc3)cc1C)CC2.Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1.Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CO.[Na+].[OH-]
InChIInChI=1S/2C29H32F3NO3S.C27H28F3NO3S.C13H11F3OS.C5H10O.CH4.Na.H2O/c2*1-5-35-27(34)28(3,4)36-24-11-8-20-12-14-33(15-13-22(20)17-24)18-26-19(2)16-25(37-26)21-6-9-23(10-7-21)29(30,31)32;1-17-14-23(19-4-7-21(8-5-19)27(28,29)30)35-24(17)16-31-12-10-18-6-9-22(15-20(18)11-13-31)34-26(2,3)25(32)33;1-8-6-11(18-12(8)7-17)9-2-4-10(5-3-9)13(14,15)16;1-5-3-2-4-6-5;;;/h2*6-11,16-17H,5,12-15,18H2,1-4H3;4-9,14-15H,10-13,16H2,1-3H3,(H,32,33);2-6,17H,7H2,1H3;5H,2-4H2,1H3;1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyJGZSFWQQEMRZFV-UHFFFAOYSA-M
MW1981.33 g/mol
LogP23.60
Rot. Bonds22

About sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide

sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide (PubChem CID 158914033) has the molecular formula C104H118F12N3NaO12S4 and a molecular weight of 1981.33 g/mol. Its IUPAC name is sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide.

Molecular Properties

Compound Namesodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide
PubChem CID158914033
Molecular FormulaC104H118F12N3NaO12S4
Molecular Weight1981.33 g/mol
Exact Mass1979.73
IUPAC Namesodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide
SMILESC.CC1CCCO1.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1sc(-c3ccc(C(F)(F)F)cc3)cc1C)CC2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1sc(-c3ccc(C(F)(F)F)cc3)cc1C)CC2.Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1.Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CO.[Na+].[OH-]
InChIInChI=1S/2C29H32F3NO3S.C27H28F3NO3S.C13H11F3OS.C5H10O.CH4.Na.H2O/c2*1-5-35-27(34)28(3,4)36-24-11-8-20-12-14-33(15-13-22(20)17-24)18-26-19(2)16-25(37-26)21-6-9-23(10-7-21)29(30,31)32;1-17-14-23(19-4-7-21(8-5-19)27(28,29)30)35-24(17)16-31-12-10-18-6-9-22(15-20(18)11-13-31)34-26(2,3)25(32)33;1-8-6-11(18-12(8)7-17)9-2-4-10(5-3-9)13(14,15)16;1-5-3-2-4-6-5;;;/h2*6-11,16-17H,5,12-15,18H2,1-4H3;4-9,14-15H,10-13,16H2,1-3H3,(H,32,33);2-6,17H,7H2,1H3;5H,2-4H2,1H3;1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyJGZSFWQQEMRZFV-UHFFFAOYSA-M
XLogP23.60
TPSA186.77 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001981.33
LogP ≤ 523.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide?
The IUPAC name of sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide (CID 158914033) is sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide.
What is the SMILES notation for sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide?
The canonical SMILES for sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide is C.CC1CCCO1.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1sc(-c3ccc(C(F)(F)F)cc3)cc1C)CC2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1sc(-c3ccc(C(F)(F)F)cc3)cc1C)CC2.Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1.Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CO.[Na+].[OH-].
What is the InChIKey of sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide?
The InChIKey is JGZSFWQQEMRZFV-UHFFFAOYSA-M. The full InChI is InChI=1S/2C29H32F3NO3S.C27H28F3NO3S.C13H11F3OS.C5H10O.CH4.Na.H2O/c2*1-5-35-27(34)28(3,4)36-24-11-8-20-12-14-33(15-13-22(20)17-24)18-26-19(2)16-25(37-26)21-6-9-23(10-7-21)29(30,31)32;1-17-14-23(19-4-7-21(8-5-19)27(28,29)30)35-24(17)16-31-12-10-18-6-9-22(15-20(18)11-13-31)34-26(2,3)25(32)33;1-8-6-11(18-12(8)7-17)9-2-4-10(5-3-9)13(14,15)16;1-5-3-2-4-6-5;;;/h2*6-11,16-17H,5,12-15,18H2,1-4H3;4-9,14-15H,10-13,16H2,1-3H3,(H,32,33);2-6,17H,7H2,1H3;5H,2-4H2,1H3;1H4;;1H2/q;;;;;;+1;/p-1.
What are the key properties of sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide?
sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide has a molecular weight of 1981.33 g/mol, XLogP of 23.60, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(ethyl 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;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;2-methyloxolane;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;hydroxide is sourced from PubChem (CID 158914033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).