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

C23H17F6N3O3S — CID 53345445

IUPAC1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2nc(CCc3ccc(OC(F)(F)F)cc3)[nH]c2c1)C(F)(F)F
InChIInChI=1S/C23H17F6N3O3S/c24-22(25,26)35-16-9-5-14(6-10-16)7-12-21-30-19-11-8-15(13-20(19)31-21)17-3-1-2-4-18(17)32-36(33,34)23(27,28)29/h1-6,8-11,13,32H,7,12H2,(H,30,31)
InChIKeyCMSZZHLORGNRGQ-UHFFFAOYSA-N
MW529.46 g/mol
LogP6.18
Rot. Bonds7

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

1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 53345445) has the molecular formula C23H17F6N3O3S and a molecular weight of 529.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID53345445
Molecular FormulaC23H17F6N3O3S
Molecular Weight529.46 g/mol
Exact Mass529.09
IUPAC Name1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2nc(CCc3ccc(OC(F)(F)F)cc3)[nH]c2c1)C(F)(F)F
InChIInChI=1S/C23H17F6N3O3S/c24-22(25,26)35-16-9-5-14(6-10-16)7-12-21-30-19-11-8-15(13-20(19)31-21)17-3-1-2-4-18(17)32-36(33,34)23(27,28)29/h1-6,8-11,13,32H,7,12H2,(H,30,31)
InChIKeyCMSZZHLORGNRGQ-UHFFFAOYSA-N
XLogP6.18
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 56.18
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-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 53345445) is 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is O=S(=O)(Nc1ccccc1-c1ccc2nc(CCc3ccc(OC(F)(F)F)cc3)[nH]c2c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is CMSZZHLORGNRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N3O3S/c24-22(25,26)35-16-9-5-14(6-10-16)7-12-21-30-19-11-8-15(13-20(19)31-21)17-3-1-2-4-18(17)32-36(33,34)23(27,28)29/h1-6,8-11,13,32H,7,12H2,(H,30,31).
What are the key properties of 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 529.46 g/mol, XLogP of 6.18, 7 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-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 53345445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).