4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

C22H17ClF3N5O2 — CID 22041261

IUPAC4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1
InChIInChI=1S/C22H17ClF3N5O2/c1-27-20(32)18-11-14(7-8-28-18)33-13-4-6-19-17(10-13)30-21(31(19)2)29-12-3-5-16(23)15(9-12)22(24,25)26/h3-11H,1-2H3,(H,27,32)(H,29,30)
InChIKeyMCKKYADDOIQSEO-UHFFFAOYSA-N
MW475.86 g/mol
LogP5.54
Rot. Bonds5

About 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 22041261) has the molecular formula C22H17ClF3N5O2 and a molecular weight of 475.86 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID22041261
Molecular FormulaC22H17ClF3N5O2
Molecular Weight475.86 g/mol
Exact Mass475.10
IUPAC Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1
InChIInChI=1S/C22H17ClF3N5O2/c1-27-20(32)18-11-14(7-8-28-18)33-13-4-6-19-17(10-13)30-21(31(19)2)29-12-3-5-16(23)15(9-12)22(24,25)26/h3-11H,1-2H3,(H,27,32)(H,29,30)
InChIKeyMCKKYADDOIQSEO-UHFFFAOYSA-N
XLogP5.54
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.86
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (CID 22041261) is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1.
What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is MCKKYADDOIQSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2/c1-27-20(32)18-11-14(7-8-28-18)33-13-4-6-19-17(10-13)30-21(31(19)2)29-12-3-5-16(23)15(9-12)22(24,25)26/h3-11H,1-2H3,(H,27,32)(H,29,30).
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 475.86 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 22041261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).