4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide

C22H15ClF3N5O3 — CID 11431804

IUPAC4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(C(=O)Nc3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)c2)ccn1
InChIInChI=1S/C22H15ClF3N5O3/c1-27-20(33)18-8-13(5-6-28-18)34-12-4-2-3-11(7-12)19(32)31-21-29-16-9-14(22(24,25)26)15(23)10-17(16)30-21/h2-10H,1H3,(H,27,33)(H2,29,30,31,32)
InChIKeyQPGDEEMMQQPIPZ-UHFFFAOYSA-N
MW489.84 g/mol
LogP5.03
Rot. Bonds5

About 4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 11431804) has the molecular formula C22H15ClF3N5O3 and a molecular weight of 489.84 g/mol. Its IUPAC name is 4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID11431804
Molecular FormulaC22H15ClF3N5O3
Molecular Weight489.84 g/mol
Exact Mass489.08
IUPAC Name4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(C(=O)Nc3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)c2)ccn1
InChIInChI=1S/C22H15ClF3N5O3/c1-27-20(33)18-8-13(5-6-28-18)34-12-4-2-3-11(7-12)19(32)31-21-29-16-9-14(22(24,25)26)15(23)10-17(16)30-21/h2-10H,1H3,(H,27,33)(H2,29,30,31,32)
InChIKeyQPGDEEMMQQPIPZ-UHFFFAOYSA-N
XLogP5.03
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.84
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 11431804) is 4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc(C(=O)Nc3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)c2)ccn1.
What is the InChIKey of 4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is QPGDEEMMQQPIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O3/c1-27-20(33)18-8-13(5-6-28-18)34-12-4-2-3-11(7-12)19(32)31-21-29-16-9-14(22(24,25)26)15(23)10-17(16)30-21/h2-10H,1H3,(H,27,33)(H2,29,30,31,32).
What are the key properties of 4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 489.84 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11431804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).