[(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate

C29H36F3N3O3 — CID 68750532

IUPAC[(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CC(F)(F)c2cc(F)ccc2[C@H]1C(C)C
InChIInChI=1S/C29H36F3N3O3/c1-19(2)27-21-12-11-20(30)16-22(21)29(31,32)18-28(27,38-26(36)17-37-4)13-15-35(3)14-7-10-25-33-23-8-5-6-9-24(23)34-25/h5-6,8-9,11-12,16,19,27H,7,10,13-15,17-18H2,1-4H3,(H,33,34)/t27-,28-/m1/s1
InChIKeyWAUYMJSTDOOLKZ-VSGBNLITSA-N
MW531.62 g/mol
LogP5.82
Rot. Bonds11

About [(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate

[(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate (PubChem CID 68750532) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is [(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate
PubChem CID68750532
Molecular FormulaC29H36F3N3O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Name[(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CC(F)(F)c2cc(F)ccc2[C@H]1C(C)C
InChIInChI=1S/C29H36F3N3O3/c1-19(2)27-21-12-11-20(30)16-22(21)29(31,32)18-28(27,38-26(36)17-37-4)13-15-35(3)14-7-10-25-33-23-8-5-6-9-24(23)34-25/h5-6,8-9,11-12,16,19,27H,7,10,13-15,17-18H2,1-4H3,(H,33,34)/t27-,28-/m1/s1
InChIKeyWAUYMJSTDOOLKZ-VSGBNLITSA-N
XLogP5.82
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate 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 [(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate?
The IUPAC name of [(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate (CID 68750532) is [(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate.
What is the SMILES notation for [(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate?
The canonical SMILES for [(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate is COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CC(F)(F)c2cc(F)ccc2[C@H]1C(C)C.
What is the InChIKey of [(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate?
The InChIKey is WAUYMJSTDOOLKZ-VSGBNLITSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-19(2)27-21-12-11-20(30)16-22(21)29(31,32)18-28(27,38-26(36)17-37-4)13-15-35(3)14-7-10-25-33-23-8-5-6-9-24(23)34-25/h5-6,8-9,11-12,16,19,27H,7,10,13-15,17-18H2,1-4H3,(H,33,34)/t27-,28-/m1/s1.
What are the key properties of [(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate?
[(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate has a molecular weight of 531.62 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 68750532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).