methyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

C23H17F4N5O4 — CID 10185512

IUPACmethyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)cc2[nH]1
InChIInChI=1S/C23H17F4N5O4/c1-35-22(34)32-20-30-18-7-6-17(11-19(18)31-20)36-16-4-2-14(3-5-16)28-21(33)29-15-9-12(23(25,26)27)8-13(24)10-15/h2-11H,1H3,(H2,28,29,33)(H2,30,31,32,34)
InChIKeyLDZBLWDIKNXESI-UHFFFAOYSA-N
MW503.41 g/mol
LogP6.34
Rot. Bonds5

About methyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (PubChem CID 10185512) has the molecular formula C23H17F4N5O4 and a molecular weight of 503.41 g/mol. Its IUPAC name is methyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
PubChem CID10185512
Molecular FormulaC23H17F4N5O4
Molecular Weight503.41 g/mol
Exact Mass503.12
IUPAC Namemethyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)cc2[nH]1
InChIInChI=1S/C23H17F4N5O4/c1-35-22(34)32-20-30-18-7-6-17(11-19(18)31-20)36-16-4-2-14(3-5-16)28-21(33)29-15-9-12(23(25,26)27)8-13(24)10-15/h2-11H,1H3,(H2,28,29,33)(H2,30,31,32,34)
InChIKeyLDZBLWDIKNXESI-UHFFFAOYSA-N
XLogP6.34
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 56.34
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-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (CID 10185512) is methyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is LDZBLWDIKNXESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O4/c1-35-22(34)32-20-30-18-7-6-17(11-19(18)31-20)36-16-4-2-14(3-5-16)28-21(33)29-15-9-12(23(25,26)27)8-13(24)10-15/h2-11H,1H3,(H2,28,29,33)(H2,30,31,32,34).
What are the key properties of methyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 503.41 g/mol, XLogP of 6.34, 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-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 10185512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).