[(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol

C25H23Cl2N3O2 — CID 70996653

IUPAC[(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol
SMILESOC[C@@H]1CC[C@H](n2c(NCc3ccc(-c4ccccc4)cc3)nc3cc(Cl)c(Cl)cc32)O1
InChIInChI=1S/C25H23Cl2N3O2/c26-20-12-22-23(13-21(20)27)30(24-11-10-19(15-31)32-24)25(29-22)28-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,12-13,19,24,31H,10-11,14-15H2,(H,28,29)/t19-,24+/m0/s1
InChIKeyMYMMUYVHVJAQJJ-YADARESESA-N
MW468.38 g/mol
LogP6.29
Rot. Bonds6

About [(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol

[(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol (PubChem CID 70996653) has the molecular formula C25H23Cl2N3O2 and a molecular weight of 468.38 g/mol. Its IUPAC name is [(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol
PubChem CID70996653
Molecular FormulaC25H23Cl2N3O2
Molecular Weight468.38 g/mol
Exact Mass467.12
IUPAC Name[(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol
SMILESOC[C@@H]1CC[C@H](n2c(NCc3ccc(-c4ccccc4)cc3)nc3cc(Cl)c(Cl)cc32)O1
InChIInChI=1S/C25H23Cl2N3O2/c26-20-12-22-23(13-21(20)27)30(24-11-10-19(15-31)32-24)25(29-22)28-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,12-13,19,24,31H,10-11,14-15H2,(H,28,29)/t19-,24+/m0/s1
InChIKeyMYMMUYVHVJAQJJ-YADARESESA-N
XLogP6.29
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol?
The IUPAC name of [(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol (CID 70996653) is [(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol?
The canonical SMILES for [(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol is OC[C@@H]1CC[C@H](n2c(NCc3ccc(-c4ccccc4)cc3)nc3cc(Cl)c(Cl)cc32)O1.
What is the InChIKey of [(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol?
The InChIKey is MYMMUYVHVJAQJJ-YADARESESA-N. The full InChI is InChI=1S/C25H23Cl2N3O2/c26-20-12-22-23(13-21(20)27)30(24-11-10-19(15-31)32-24)25(29-22)28-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,12-13,19,24,31H,10-11,14-15H2,(H,28,29)/t19-,24+/m0/s1.
What are the key properties of [(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol?
[(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol has a molecular weight of 468.38 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol is sourced from PubChem (CID 70996653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).