1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea

C22H17F4N5O4S — CID 69412974

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea
SMILESCS(=O)(=O)Nc1nc2ccc(Oc3ccc(N(C(N)=O)c4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C22H17F4N5O4S/c1-36(33,34)30-21-28-17-9-7-15(11-18(17)29-21)35-14-5-3-13(4-6-14)31(20(27)32)19-10-12(22(24,25)26)2-8-16(19)23/h2-11H,1H3,(H2,27,32)(H2,28,29,30)
InChIKeyDGRQALVOIVGGMF-UHFFFAOYSA-N
MW523.47 g/mol
LogP5.10
Rot. Bonds6

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea (PubChem CID 69412974) has the molecular formula C22H17F4N5O4S and a molecular weight of 523.47 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea
PubChem CID69412974
Molecular FormulaC22H17F4N5O4S
Molecular Weight523.47 g/mol
Exact Mass523.09
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea
SMILESCS(=O)(=O)Nc1nc2ccc(Oc3ccc(N(C(N)=O)c4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C22H17F4N5O4S/c1-36(33,34)30-21-28-17-9-7-15(11-18(17)29-21)35-14-5-3-13(4-6-14)31(20(27)32)19-10-12(22(24,25)26)2-8-16(19)23/h2-11H,1H3,(H2,27,32)(H2,28,29,30)
InChIKeyDGRQALVOIVGGMF-UHFFFAOYSA-N
XLogP5.10
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea (CID 69412974) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea is CS(=O)(=O)Nc1nc2ccc(Oc3ccc(N(C(N)=O)c4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea?
The InChIKey is DGRQALVOIVGGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O4S/c1-36(33,34)30-21-28-17-9-7-15(11-18(17)29-21)35-14-5-3-13(4-6-14)31(20(27)32)19-10-12(22(24,25)26)2-8-16(19)23/h2-11H,1H3,(H2,27,32)(H2,28,29,30).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea has a molecular weight of 523.47 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea is sourced from PubChem (CID 69412974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).