7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide

C31H34F3N5O4S — CID 69358539

IUPAC7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide
SMILESCCn1cnc2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C31H34F3N5O4S/c1-2-38-20-36-29-26(38)16-23(17-27(29)39-12-7-13-44(39,42)43)30(41)37-25(15-21-8-4-3-5-9-21)28(40)19-35-18-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-17,20,25,28,35,40H,2,7,12-13,15,18-19H2,1H3,(H,37,41)/t25-,28+/m0/s1
InChIKeyZSELPCBBBHKWLX-LBNVMWSVSA-N
MW629.71 g/mol
LogP4.11
Rot. Bonds11

About 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide

7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide (PubChem CID 69358539) has the molecular formula C31H34F3N5O4S and a molecular weight of 629.71 g/mol. Its IUPAC name is 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide
PubChem CID69358539
Molecular FormulaC31H34F3N5O4S
Molecular Weight629.71 g/mol
Exact Mass629.23
IUPAC Name7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide
SMILESCCn1cnc2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C31H34F3N5O4S/c1-2-38-20-36-29-26(38)16-23(17-27(29)39-12-7-13-44(39,42)43)30(41)37-25(15-21-8-4-3-5-9-21)28(40)19-35-18-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-17,20,25,28,35,40H,2,7,12-13,15,18-19H2,1H3,(H,37,41)/t25-,28+/m0/s1
InChIKeyZSELPCBBBHKWLX-LBNVMWSVSA-N
XLogP4.11
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.71
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide 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 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide (CID 69358539) is 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide is CCn1cnc2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide?
The InChIKey is ZSELPCBBBHKWLX-LBNVMWSVSA-N. The full InChI is InChI=1S/C31H34F3N5O4S/c1-2-38-20-36-29-26(38)16-23(17-27(29)39-12-7-13-44(39,42)43)30(41)37-25(15-21-8-4-3-5-9-21)28(40)19-35-18-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-17,20,25,28,35,40H,2,7,12-13,15,18-19H2,1H3,(H,37,41)/t25-,28+/m0/s1.
What are the key properties of 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide?
7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide has a molecular weight of 629.71 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 69358539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).