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

C24H17F4N5O4 — CID 10142514

IUPACmethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C24H17F4N5O4/c1-37-23(36)33-21-30-17-9-4-13(10-19(17)31-21)20(34)12-2-6-15(7-3-12)29-22(35)32-18-11-14(24(26,27)28)5-8-16(18)25/h2-11H,1H3,(H2,29,32,35)(H2,30,31,33,36)
InChIKeyZTNZIYTUYLFXOO-UHFFFAOYSA-N
MW515.42 g/mol
LogP5.77
Rot. Bonds5

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

methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 10142514) has the molecular formula C24H17F4N5O4 and a molecular weight of 515.42 g/mol. Its IUPAC name is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID10142514
Molecular FormulaC24H17F4N5O4
Molecular Weight515.42 g/mol
Exact Mass515.12
IUPAC Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C24H17F4N5O4/c1-37-23(36)33-21-30-17-9-4-13(10-19(17)31-21)20(34)12-2-6-15(7-3-12)29-22(35)32-18-11-14(24(26,27)28)5-8-16(18)25/h2-11H,1H3,(H2,29,32,35)(H2,30,31,33,36)
InChIKeyZTNZIYTUYLFXOO-UHFFFAOYSA-N
XLogP5.77
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.42
LogP ≤ 55.77
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]benzoyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-1H-benzimidazol-2-yl]carbamate (CID 10142514) is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C(=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]benzoyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is ZTNZIYTUYLFXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O4/c1-37-23(36)33-21-30-17-9-4-13(10-19(17)31-21)20(34)12-2-6-15(7-3-12)29-22(35)32-18-11-14(24(26,27)28)5-8-16(18)25/h2-11H,1H3,(H2,29,32,35)(H2,30,31,33,36).
What are the key properties of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 515.42 g/mol, XLogP of 5.77, 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]benzoyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 10142514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).