methyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

C22H17F2N5O4 — CID 10161259

IUPACmethyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C22H17F2N5O4/c1-32-22(31)29-20-26-17-9-7-15(11-19(17)27-20)33-14-5-3-13(4-6-14)25-21(30)28-18-10-12(23)2-8-16(18)24/h2-11H,1H3,(H2,25,28,30)(H2,26,27,29,31)
InChIKeyKRAIQVKNMMQTGK-UHFFFAOYSA-N
MW453.41 g/mol
LogP5.46
Rot. Bonds5

About methyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (PubChem CID 10161259) has the molecular formula C22H17F2N5O4 and a molecular weight of 453.41 g/mol. Its IUPAC name is methyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
PubChem CID10161259
Molecular FormulaC22H17F2N5O4
Molecular Weight453.41 g/mol
Exact Mass453.12
IUPAC Namemethyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C22H17F2N5O4/c1-32-22(31)29-20-26-17-9-7-15(11-19(17)27-20)33-14-5-3-13(4-6-14)25-21(30)28-18-10-12(23)2-8-16(18)24/h2-11H,1H3,(H2,25,28,30)(H2,26,27,29,31)
InChIKeyKRAIQVKNMMQTGK-UHFFFAOYSA-N
XLogP5.46
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 55.46
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-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (CID 10161259) is methyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is KRAIQVKNMMQTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O4/c1-32-22(31)29-20-26-17-9-7-15(11-19(17)27-20)33-14-5-3-13(4-6-14)25-21(30)28-18-10-12(23)2-8-16(18)24/h2-11H,1H3,(H2,25,28,30)(H2,26,27,29,31).
What are the key properties of methyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 453.41 g/mol, XLogP of 5.46, 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-[(2,5-difluorophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 10161259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).