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

C23H18F3N5O4 — CID 10184615

IUPACmethyl N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2[nH]1
InChIInChI=1S/C23H18F3N5O4/c1-34-22(33)31-20-29-18-10-9-17(12-19(18)30-20)35-16-7-5-14(6-8-16)27-21(32)28-15-4-2-3-13(11-15)23(24,25)26/h2-12H,1H3,(H2,27,28,32)(H2,29,30,31,33)
InChIKeyDCFCBTICZZTNCX-UHFFFAOYSA-N
MW485.42 g/mol
LogP6.20
Rot. Bonds5

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

methyl N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (PubChem CID 10184615) has the molecular formula C23H18F3N5O4 and a molecular weight of 485.42 g/mol. Its IUPAC name is methyl N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
PubChem CID10184615
Molecular FormulaC23H18F3N5O4
Molecular Weight485.42 g/mol
Exact Mass485.13
IUPAC Namemethyl N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2[nH]1
InChIInChI=1S/C23H18F3N5O4/c1-34-22(33)31-20-29-18-10-9-17(12-19(18)30-20)35-16-7-5-14(6-8-16)27-21(32)28-15-4-2-3-13(11-15)23(24,25)26/h2-12H,1H3,(H2,27,28,32)(H2,29,30,31,33)
InChIKeyDCFCBTICZZTNCX-UHFFFAOYSA-N
XLogP6.20
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (CID 10184615) is methyl N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is DCFCBTICZZTNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O4/c1-34-22(33)31-20-29-18-10-9-17(12-19(18)30-20)35-16-7-5-14(6-8-16)27-21(32)28-15-4-2-3-13(11-15)23(24,25)26/h2-12H,1H3,(H2,27,28,32)(H2,29,30,31,33).
What are the key properties of methyl N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 485.42 g/mol, XLogP of 6.20, 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-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 10184615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).