4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

C29H24F3N5O4 — CID 22041303

IUPAC4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cc(C(F)(F)F)ccc2Oc2ccccc2OC)n3C)ccn1
InChIInChI=1S/C29H24F3N5O4/c1-33-27(38)22-16-19(12-13-34-22)40-18-9-10-23-20(15-18)35-28(37(23)2)36-21-14-17(29(30,31)32)8-11-24(21)41-26-7-5-4-6-25(26)39-3/h4-16H,1-3H3,(H,33,38)(H,35,36)
InChIKeyXPTSTZDFFKYILR-UHFFFAOYSA-N
MW563.54 g/mol
LogP6.68
Rot. Bonds8

About 4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 22041303) has the molecular formula C29H24F3N5O4 and a molecular weight of 563.54 g/mol. Its IUPAC name is 4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID22041303
Molecular FormulaC29H24F3N5O4
Molecular Weight563.54 g/mol
Exact Mass563.18
IUPAC Name4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cc(C(F)(F)F)ccc2Oc2ccccc2OC)n3C)ccn1
InChIInChI=1S/C29H24F3N5O4/c1-33-27(38)22-16-19(12-13-34-22)40-18-9-10-23-20(15-18)35-28(37(23)2)36-21-14-17(29(30,31)32)8-11-24(21)41-26-7-5-4-6-25(26)39-3/h4-16H,1-3H3,(H,33,38)(H,35,36)
InChIKeyXPTSTZDFFKYILR-UHFFFAOYSA-N
XLogP6.68
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (CID 22041303) is 4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cc(C(F)(F)F)ccc2Oc2ccccc2OC)n3C)ccn1.
What is the InChIKey of 4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is XPTSTZDFFKYILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O4/c1-33-27(38)22-16-19(12-13-34-22)40-18-9-10-23-20(15-18)35-28(37(23)2)36-21-14-17(29(30,31)32)8-11-24(21)41-26-7-5-4-6-25(26)39-3/h4-16H,1-3H3,(H,33,38)(H,35,36).
What are the key properties of 4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 563.54 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 22041303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).