4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid

C44H34F6N10O7 — CID 160774594

IUPAC4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid
SMILESCNC(=O)c1cc(Oc2cccc(N)c2)ccn1.CNC(=O)c1cc(Oc2cccc(NC(=O)c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)ccn1.O=C(O)c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C22H16F3N5O3.C13H13N3O2.C9H5F3N2O2/c1-26-20(31)18-11-15(7-8-27-18)33-14-4-2-3-13(10-14)28-21(32)19-29-16-6-5-12(22(23,24)25)9-17(16)30-19;1-15-13(17)12-8-11(5-6-16-12)18-10-4-2-3-9(14)7-10;10-9(11,12)4-1-2-5-6(3-4)14-7(13-5)8(15)16/h2-11H,1H3,(H,26,31)(H,28,32)(H,29,30);2-8H,14H2,1H3,(H,15,17);1-3H,(H,13,14)(H,15,16)
InChIKeyRZTUKSHYERMRGI-UHFFFAOYSA-N
MW928.81 g/mol
LogP8.48
Rot. Bonds9

About 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid

4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid (PubChem CID 160774594) has the molecular formula C44H34F6N10O7 and a molecular weight of 928.81 g/mol. Its IUPAC name is 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid
PubChem CID160774594
Molecular FormulaC44H34F6N10O7
Molecular Weight928.81 g/mol
Exact Mass928.25
IUPAC Name4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid
SMILESCNC(=O)c1cc(Oc2cccc(N)c2)ccn1.CNC(=O)c1cc(Oc2cccc(NC(=O)c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)ccn1.O=C(O)c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C22H16F3N5O3.C13H13N3O2.C9H5F3N2O2/c1-26-20(31)18-11-15(7-8-27-18)33-14-4-2-3-13(10-14)28-21(32)19-29-16-6-5-12(22(23,24)25)9-17(16)30-19;1-15-13(17)12-8-11(5-6-16-12)18-10-4-2-3-9(14)7-10;10-9(11,12)4-1-2-5-6(3-4)14-7(13-5)8(15)16/h2-11H,1H3,(H,26,31)(H,28,32)(H,29,30);2-8H,14H2,1H3,(H,15,17);1-3H,(H,13,14)(H,15,16)
InChIKeyRZTUKSHYERMRGI-UHFFFAOYSA-N
XLogP8.48
TPSA252.22 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500928.81
LogP ≤ 58.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-{[2-({3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl}amino)-1H-1,3-benzodiazol-5-yl]oxy}-N-methylpyridine-2-carboxamide
CID 11489166
N-methyl-4-({2-[(3-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}-4-(trifluoromethyl)phenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 17755117
N-methyl-4-({2-[(3-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}-4-(1,1,2,2,2-pentafluoroethyl)phenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 17755212
N-methyl-4-{[2-({3-[2-(pyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl}amino)-1H-1,3-benzodiazol-5-yl]oxy}pyridine-2-carboxamide
CID 17755213
N-methyl-4-[(2-{[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040627
4-({2-[(4-tert-butylphenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22040656
N-methyl-4-[(2-{[2-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040857
1-Methyl-2-[3-(trifluoromethyl)phenylamino]-5-[2-(methylcarbamoyl)-4-pyridinyloxy]-1H-benzoimidazole
CID 22040941
N-methyl-4-[(2-{[3-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22041119
N-methyl-4-[(2-{methyl[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22041171
4-({2-[(3-tert-butylphenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22041175
N-methyl-4-[(2-{methyl[3-(pyridin-4-yl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 25137960

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid?
The IUPAC name of 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid (CID 160774594) is 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid.
What is the SMILES notation for 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid?
The canonical SMILES for 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid is CNC(=O)c1cc(Oc2cccc(N)c2)ccn1.CNC(=O)c1cc(Oc2cccc(NC(=O)c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)ccn1.O=C(O)c1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid?
The InChIKey is RZTUKSHYERMRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3.C13H13N3O2.C9H5F3N2O2/c1-26-20(31)18-11-15(7-8-27-18)33-14-4-2-3-13(10-14)28-21(32)19-29-16-6-5-12(22(23,24)25)9-17(16)30-19;1-15-13(17)12-8-11(5-6-16-12)18-10-4-2-3-9(14)7-10;10-9(11,12)4-1-2-5-6(3-4)14-7(13-5)8(15)16/h2-11H,1H3,(H,26,31)(H,28,32)(H,29,30);2-8H,14H2,1H3,(H,15,17);1-3H,(H,13,14)(H,15,16).
What are the key properties of 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid?
4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid has a molecular weight of 928.81 g/mol, XLogP of 8.48, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 160774594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).