(2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol

C42H35F3N4O5 — CID 134597143

IUPAC(2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol
SMILESOCc1nc2c(-c3ccc(OC[C@H](O)Cn4c(C(F)(F)F)nc5ccccc54)c4ccccc34)cccc2n1C[C@@H](O)COc1cccc2ccccc12
InChIInChI=1S/C42H35F3N4O5/c43-42(44,45)41-46-34-15-5-6-16-35(34)49(41)22-28(52)25-54-38-20-19-31(30-12-3-4-13-32(30)38)33-14-8-17-36-40(33)47-39(23-50)48(36)21-27(51)24-53-37-18-7-10-26-9-1-2-11-29(26)37/h1-20,27-28,50-52H,21-25H2/t27-,28-/m1/s1
InChIKeyPFNABJVWTSIMMR-VSGBNLITSA-N
MW732.76 g/mol
LogP7.75
Rot. Bonds12

About (2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol

(2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol (PubChem CID 134597143) has the molecular formula C42H35F3N4O5 and a molecular weight of 732.76 g/mol. Its IUPAC name is (2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol
PubChem CID134597143
Molecular FormulaC42H35F3N4O5
Molecular Weight732.76 g/mol
Exact Mass732.26
IUPAC Name(2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol
SMILESOCc1nc2c(-c3ccc(OC[C@H](O)Cn4c(C(F)(F)F)nc5ccccc54)c4ccccc34)cccc2n1C[C@@H](O)COc1cccc2ccccc12
InChIInChI=1S/C42H35F3N4O5/c43-42(44,45)41-46-34-15-5-6-16-35(34)49(41)22-28(52)25-54-38-20-19-31(30-12-3-4-13-32(30)38)33-14-8-17-36-40(33)47-39(23-50)48(36)21-27(51)24-53-37-18-7-10-26-9-1-2-11-29(26)37/h1-20,27-28,50-52H,21-25H2/t27-,28-/m1/s1
InChIKeyPFNABJVWTSIMMR-VSGBNLITSA-N
XLogP7.75
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.76
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol 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 (2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol?
The IUPAC name of (2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol (CID 134597143) is (2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol.
What is the SMILES notation for (2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol?
The canonical SMILES for (2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol is OCc1nc2c(-c3ccc(OC[C@H](O)Cn4c(C(F)(F)F)nc5ccccc54)c4ccccc34)cccc2n1C[C@@H](O)COc1cccc2ccccc12.
What is the InChIKey of (2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol?
The InChIKey is PFNABJVWTSIMMR-VSGBNLITSA-N. The full InChI is InChI=1S/C42H35F3N4O5/c43-42(44,45)41-46-34-15-5-6-16-35(34)49(41)22-28(52)25-54-38-20-19-31(30-12-3-4-13-32(30)38)33-14-8-17-36-40(33)47-39(23-50)48(36)21-27(51)24-53-37-18-7-10-26-9-1-2-11-29(26)37/h1-20,27-28,50-52H,21-25H2/t27-,28-/m1/s1.
What are the key properties of (2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol?
(2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol has a molecular weight of 732.76 g/mol, XLogP of 7.75, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol is sourced from PubChem (CID 134597143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).