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

C23H19ClF3N5O2 — CID 22040738

IUPAC4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1
InChIInChI=1S/C23H19ClF3N5O2/c1-3-28-21(33)19-12-15(8-9-29-19)34-14-5-7-20-18(11-14)31-22(32(20)2)30-13-4-6-17(24)16(10-13)23(25,26)27/h4-12H,3H2,1-2H3,(H,28,33)(H,30,31)
InChIKeyIGMVTPLGIGNRJQ-UHFFFAOYSA-N
MW489.89 g/mol
LogP5.93
Rot. Bonds6

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

4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-ethylpyridine-2-carboxamide (PubChem CID 22040738) has the molecular formula C23H19ClF3N5O2 and a molecular weight of 489.89 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-ethylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-ethylpyridine-2-carboxamide
PubChem CID22040738
Molecular FormulaC23H19ClF3N5O2
Molecular Weight489.89 g/mol
Exact Mass489.12
IUPAC Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1
InChIInChI=1S/C23H19ClF3N5O2/c1-3-28-21(33)19-12-15(8-9-29-19)34-14-5-7-20-18(11-14)31-22(32(20)2)30-13-4-6-17(24)16(10-13)23(25,26)27/h4-12H,3H2,1-2H3,(H,28,33)(H,30,31)
InChIKeyIGMVTPLGIGNRJQ-UHFFFAOYSA-N
XLogP5.93
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.89
LogP ≤ 55.93
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-ethylpyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-ethylpyridine-2-carboxamide (CID 22040738) is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-ethylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-ethylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-ethylpyridine-2-carboxamide is CCNC(=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-ethylpyridine-2-carboxamide?
The InChIKey is IGMVTPLGIGNRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O2/c1-3-28-21(33)19-12-15(8-9-29-19)34-14-5-7-20-18(11-14)31-22(32(20)2)30-13-4-6-17(24)16(10-13)23(25,26)27/h4-12H,3H2,1-2H3,(H,28,33)(H,30,31).
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-ethylpyridine-2-carboxamide?
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-ethylpyridine-2-carboxamide has a molecular weight of 489.89 g/mol, XLogP of 5.93, 6 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-ethylpyridine-2-carboxamide is sourced from PubChem (CID 22040738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).