1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

C25H18F9N3O3S — CID 53345552

IUPAC1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2nc(CCc3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1)C(F)(F)F
InChIInChI=1S/C25H18F9N3O3S/c26-23(27,28)22(24(29,30)31)40-16-9-5-14(6-10-16)7-12-21-35-19-11-8-15(13-20(19)36-21)17-3-1-2-4-18(17)37-41(38,39)25(32,33)34/h1-6,8-11,13,22,37H,7,12H2,(H,35,36)
InChIKeyUEZQMQLVBBZCNL-UHFFFAOYSA-N
MW611.49 g/mol
LogP7.15
Rot. Bonds8

About 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 53345552) has the molecular formula C25H18F9N3O3S and a molecular weight of 611.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID53345552
Molecular FormulaC25H18F9N3O3S
Molecular Weight611.49 g/mol
Exact Mass611.09
IUPAC Name1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2nc(CCc3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1)C(F)(F)F
InChIInChI=1S/C25H18F9N3O3S/c26-23(27,28)22(24(29,30)31)40-16-9-5-14(6-10-16)7-12-21-35-19-11-8-15(13-20(19)36-21)17-3-1-2-4-18(17)37-41(38,39)25(32,33)34/h1-6,8-11,13,22,37H,7,12H2,(H,35,36)
InChIKeyUEZQMQLVBBZCNL-UHFFFAOYSA-N
XLogP7.15
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.49
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 53345552) is 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is O=S(=O)(Nc1ccccc1-c1ccc2nc(CCc3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is UEZQMQLVBBZCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F9N3O3S/c26-23(27,28)22(24(29,30)31)40-16-9-5-14(6-10-16)7-12-21-35-19-11-8-15(13-20(19)36-21)17-3-1-2-4-18(17)37-41(38,39)25(32,33)34/h1-6,8-11,13,22,37H,7,12H2,(H,35,36).
What are the key properties of 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 611.49 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 53345552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).