methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate

C23H17F4N5O4S — CID 10302209

IUPACmethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(S(=O)c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C23H17F4N5O4S/c1-36-22(34)32-20-29-17-9-7-15(11-19(17)30-20)37(35)14-5-3-13(4-6-14)28-21(33)31-18-10-12(23(25,26)27)2-8-16(18)24/h2-11H,1H3,(H2,28,31,33)(H2,29,30,32,34)
InChIKeyZWWMPZYRVRZFEF-UHFFFAOYSA-N
MW535.48 g/mol
LogP5.71
Rot. Bonds5

About methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate (PubChem CID 10302209) has the molecular formula C23H17F4N5O4S and a molecular weight of 535.48 g/mol. Its IUPAC name is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate
PubChem CID10302209
Molecular FormulaC23H17F4N5O4S
Molecular Weight535.48 g/mol
Exact Mass535.09
IUPAC Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(S(=O)c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C23H17F4N5O4S/c1-36-22(34)32-20-29-17-9-7-15(11-19(17)30-20)37(35)14-5-3-13(4-6-14)28-21(33)31-18-10-12(23(25,26)27)2-8-16(18)24/h2-11H,1H3,(H2,28,31,33)(H2,29,30,32,34)
InChIKeyZWWMPZYRVRZFEF-UHFFFAOYSA-N
XLogP5.71
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate (CID 10302209) is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(S(=O)c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is ZWWMPZYRVRZFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O4S/c1-36-22(34)32-20-29-17-9-7-15(11-19(17)30-20)37(35)14-5-3-13(4-6-14)28-21(33)31-18-10-12(23(25,26)27)2-8-16(18)24/h2-11H,1H3,(H2,28,31,33)(H2,29,30,32,34).
What are the key properties of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 535.48 g/mol, XLogP of 5.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfinyl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 10302209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).