methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate

C24H19F4N5O4 — CID 10186182

IUPACmethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2n1C
InChIInChI=1S/C24H19F4N5O4/c1-33-20-12-16(8-10-18(20)30-21(33)32-23(35)36-2)37-15-6-4-14(5-7-15)29-22(34)31-19-11-13(24(26,27)28)3-9-17(19)25/h3-12H,1-2H3,(H2,29,31,34)(H,30,32,35)
InChIKeyPXXIFHQHWGNCHG-UHFFFAOYSA-N
MW517.44 g/mol
LogP6.35
Rot. Bonds5

About methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate

methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate (PubChem CID 10186182) has the molecular formula C24H19F4N5O4 and a molecular weight of 517.44 g/mol. Its IUPAC name is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate
PubChem CID10186182
Molecular FormulaC24H19F4N5O4
Molecular Weight517.44 g/mol
Exact Mass517.14
IUPAC Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2n1C
InChIInChI=1S/C24H19F4N5O4/c1-33-20-12-16(8-10-18(20)30-21(33)32-23(35)36-2)37-15-6-4-14(5-7-15)29-22(34)31-19-11-13(24(26,27)28)3-9-17(19)25/h3-12H,1-2H3,(H2,29,31,34)(H,30,32,35)
InChIKeyPXXIFHQHWGNCHG-UHFFFAOYSA-N
XLogP6.35
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.44
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate (CID 10186182) is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2n1C.
What is the InChIKey of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate?
The InChIKey is PXXIFHQHWGNCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O4/c1-33-20-12-16(8-10-18(20)30-21(33)32-23(35)36-2)37-15-6-4-14(5-7-15)29-22(34)31-19-11-13(24(26,27)28)3-9-17(19)25/h3-12H,1-2H3,(H2,29,31,34)(H,30,32,35).
What are the key properties of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate?
methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate has a molecular weight of 517.44 g/mol, XLogP of 6.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methylbenzimidazol-2-yl]carbamate is sourced from PubChem (CID 10186182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).