[4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol

C25H19Cl2F3N2O4S — CID 149044359

IUPAC[4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol
SMILESO=S(=O)(CC1CC1)c1ccc(C(O)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C25H19Cl2F3N2O4S/c26-17-11-18-22(21(27)20(17)16-3-1-2-4-19(16)36-25(28,29)30)32-24(31-18)23(33)14-7-9-15(10-8-14)37(34,35)12-13-5-6-13/h1-4,7-11,13,23,33H,5-6,12H2,(H,31,32)
InChIKeyQIFKMJPTGXMDAL-UHFFFAOYSA-N
MW571.40 g/mol
LogP6.70
Rot. Bonds7

About [4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol

[4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol (PubChem CID 149044359) has the molecular formula C25H19Cl2F3N2O4S and a molecular weight of 571.40 g/mol. Its IUPAC name is [4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol.

Molecular Properties

Compound Name[4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol
PubChem CID149044359
Molecular FormulaC25H19Cl2F3N2O4S
Molecular Weight571.40 g/mol
Exact Mass570.04
IUPAC Name[4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol
SMILESO=S(=O)(CC1CC1)c1ccc(C(O)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C25H19Cl2F3N2O4S/c26-17-11-18-22(21(27)20(17)16-3-1-2-4-19(16)36-25(28,29)30)32-24(31-18)23(33)14-7-9-15(10-8-14)37(34,35)12-13-5-6-13/h1-4,7-11,13,23,33H,5-6,12H2,(H,31,32)
InChIKeyQIFKMJPTGXMDAL-UHFFFAOYSA-N
XLogP6.70
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.40
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol?
The IUPAC name of [4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol (CID 149044359) is [4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol.
What is the SMILES notation for [4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol?
The canonical SMILES for [4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol is O=S(=O)(CC1CC1)c1ccc(C(O)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1.
What is the InChIKey of [4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol?
The InChIKey is QIFKMJPTGXMDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F3N2O4S/c26-17-11-18-22(21(27)20(17)16-3-1-2-4-19(16)36-25(28,29)30)32-24(31-18)23(33)14-7-9-15(10-8-14)37(34,35)12-13-5-6-13/h1-4,7-11,13,23,33H,5-6,12H2,(H,31,32).
What are the key properties of [4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol?
[4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol has a molecular weight of 571.40 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol is sourced from PubChem (CID 149044359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).