1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol

C25H24F2N2O3 — CID 118516009

IUPAC1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(O)C(F)(F)CO)cc21
InChIInChI=1S/C25H24F2N2O3/c1-2-29-21-15-17(22(31)24(26,27)16-30)13-14-20(21)28-23(29)25(32,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,22,30-32H,2,16H2,1H3
InChIKeyYOMSRBKXSSHNSH-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.00
Rot. Bonds7

About 1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol

1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol (PubChem CID 118516009) has the molecular formula C25H24F2N2O3 and a molecular weight of 438.47 g/mol. Its IUPAC name is 1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol.

Molecular Properties

Compound Name1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol
PubChem CID118516009
Molecular FormulaC25H24F2N2O3
Molecular Weight438.47 g/mol
Exact Mass438.18
IUPAC Name1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(O)C(F)(F)CO)cc21
InChIInChI=1S/C25H24F2N2O3/c1-2-29-21-15-17(22(31)24(26,27)16-30)13-14-20(21)28-23(29)25(32,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,22,30-32H,2,16H2,1H3
InChIKeyYOMSRBKXSSHNSH-UHFFFAOYSA-N
XLogP4.00
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol?
The IUPAC name of 1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol (CID 118516009) is 1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol.
What is the SMILES notation for 1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol?
The canonical SMILES for 1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol is CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(O)C(F)(F)CO)cc21.
What is the InChIKey of 1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol?
The InChIKey is YOMSRBKXSSHNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O3/c1-2-29-21-15-17(22(31)24(26,27)16-30)13-14-20(21)28-23(29)25(32,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,22,30-32H,2,16H2,1H3.
What are the key properties of 1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol?
1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol has a molecular weight of 438.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoropropane-1,3-diol is sourced from PubChem (CID 118516009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).