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

C22H16F4N6O4 — CID 10278843

IUPACmethyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cn3)cc2[nH]1
InChIInChI=1S/C22H16F4N6O4/c1-35-21(34)32-19-29-15-6-4-13(9-17(15)30-19)36-18-7-3-12(10-27-18)28-20(33)31-16-8-11(22(24,25)26)2-5-14(16)23/h2-10H,1H3,(H2,28,31,33)(H2,29,30,32,34)
InChIKeyVSMMGESTZLCGTL-UHFFFAOYSA-N
MW504.40 g/mol
LogP5.73
Rot. Bonds5

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

methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate (PubChem CID 10278843) has the molecular formula C22H16F4N6O4 and a molecular weight of 504.40 g/mol. Its IUPAC name is methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate
PubChem CID10278843
Molecular FormulaC22H16F4N6O4
Molecular Weight504.40 g/mol
Exact Mass504.12
IUPAC Namemethyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cn3)cc2[nH]1
InChIInChI=1S/C22H16F4N6O4/c1-35-21(34)32-19-29-15-6-4-13(9-17(15)30-19)36-18-7-3-12(10-27-18)28-20(33)31-16-8-11(22(24,25)26)2-5-14(16)23/h2-10H,1H3,(H2,28,31,33)(H2,29,30,32,34)
InChIKeyVSMMGESTZLCGTL-UHFFFAOYSA-N
XLogP5.73
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate (CID 10278843) is methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cn3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is VSMMGESTZLCGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O4/c1-35-21(34)32-19-29-15-6-4-13(9-17(15)30-19)36-18-7-3-12(10-27-18)28-20(33)31-16-8-11(22(24,25)26)2-5-14(16)23/h2-10H,1H3,(H2,28,31,33)(H2,29,30,32,34).
What are the key properties of methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 504.40 g/mol, XLogP of 5.73, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 10278843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).