N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide

C26H23F4N5O5 — CID 10166498

IUPACN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide
SMILESCOCCOCC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C26H23F4N5O5/c1-38-10-11-39-14-23(36)35-24-32-20-9-7-18(13-22(20)33-24)40-17-5-3-16(4-6-17)31-25(37)34-21-12-15(26(28,29)30)2-8-19(21)27/h2-9,12-13H,10-11,14H2,1H3,(H2,31,34,37)(H2,32,33,35,36)
InChIKeyNFUYWPLTEOKUJO-UHFFFAOYSA-N
MW561.49 g/mol
LogP5.76
Rot. Bonds10

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

N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide (PubChem CID 10166498) has the molecular formula C26H23F4N5O5 and a molecular weight of 561.49 g/mol. Its IUPAC name is N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide.

Molecular Properties

Compound NameN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide
PubChem CID10166498
Molecular FormulaC26H23F4N5O5
Molecular Weight561.49 g/mol
Exact Mass561.16
IUPAC NameN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide
SMILESCOCCOCC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C26H23F4N5O5/c1-38-10-11-39-14-23(36)35-24-32-20-9-7-18(13-22(20)33-24)40-17-5-3-16(4-6-17)31-25(37)34-21-12-15(26(28,29)30)2-8-19(21)27/h2-9,12-13H,10-11,14H2,1H3,(H2,31,34,37)(H2,32,33,35,36)
InChIKeyNFUYWPLTEOKUJO-UHFFFAOYSA-N
XLogP5.76
TPSA126.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide?
The IUPAC name of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide (CID 10166498) is N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide.
What is the SMILES notation for N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide?
The canonical SMILES for N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide is COCCOCC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.
What is the InChIKey of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide?
The InChIKey is NFUYWPLTEOKUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O5/c1-38-10-11-39-14-23(36)35-24-32-20-9-7-18(13-22(20)33-24)40-17-5-3-16(4-6-17)31-25(37)34-21-12-15(26(28,29)30)2-8-19(21)27/h2-9,12-13H,10-11,14H2,1H3,(H2,31,34,37)(H2,32,33,35,36).
What are the key properties of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide?
N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide has a molecular weight of 561.49 g/mol, XLogP of 5.76, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(2-methoxyethoxy)acetamide is sourced from PubChem (CID 10166498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).