3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine

C44H34F6N10O7 — CID 161477762

IUPAC3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCNC(=O)c1cc(Oc2cccc(C(=O)Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c2)ccn1.CNC(=O)c1cc(Oc2cccc(C(=O)O)c2)ccn1.Nc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C22H16F3N5O3.C14H12N2O4.C8H6F3N3/c1-26-20(32)18-11-15(7-8-27-18)33-14-4-2-3-12(9-14)19(31)30-21-28-16-6-5-13(22(23,24)25)10-17(16)29-21;1-15-13(17)12-8-11(5-6-16-12)20-10-4-2-3-9(7-10)14(18)19;9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h2-11H,1H3,(H,26,32)(H2,28,29,30,31);2-8H,1H3,(H,15,17)(H,18,19);1-3H,(H3,12,13,14)
InChIKeyWDYCQNQZRDLKDG-UHFFFAOYSA-N
MW928.81 g/mol
LogP8.48
Rot. Bonds9

About 3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine

3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 161477762) has the molecular formula C44H34F6N10O7 and a molecular weight of 928.81 g/mol. Its IUPAC name is 3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID161477762
Molecular FormulaC44H34F6N10O7
Molecular Weight928.81 g/mol
Exact Mass928.25
IUPAC Name3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCNC(=O)c1cc(Oc2cccc(C(=O)Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c2)ccn1.CNC(=O)c1cc(Oc2cccc(C(=O)O)c2)ccn1.Nc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C22H16F3N5O3.C14H12N2O4.C8H6F3N3/c1-26-20(32)18-11-15(7-8-27-18)33-14-4-2-3-12(9-14)19(31)30-21-28-16-6-5-13(22(23,24)25)10-17(16)29-21;1-15-13(17)12-8-11(5-6-16-12)20-10-4-2-3-9(7-10)14(18)19;9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h2-11H,1H3,(H,26,32)(H2,28,29,30,31);2-8H,1H3,(H,15,17)(H,18,19);1-3H,(H3,12,13,14)
InChIKeyWDYCQNQZRDLKDG-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

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Related Compounds

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
N-methyl-4-[(2-{[3-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22041119
N-methyl-4-[[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]pyridine-2-carboxamide
CID 71621524
5-[[5-[(1H-benzimidazol-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid
CID 49772780
2-[1H-benzimidazol-2-ylmethyl-(4-methylbenzoyl)amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49773014
5-[[5-(1H-benzimidazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid
CID 49773085
5-[[5-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid
CID 49773087
2-[3H-imidazo[4,5-c]pyridin-2-ylmethyl-(4-methylbenzoyl)amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49773016
2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 117076940
N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide
CID 11248037
N-methyl-4-[[2-[3-[3-(trifluoromethyl)pyridin-4-yl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide
CID 22040949

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of 3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 161477762) is 3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine is CNC(=O)c1cc(Oc2cccc(C(=O)Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c2)ccn1.CNC(=O)c1cc(Oc2cccc(C(=O)O)c2)ccn1.Nc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is WDYCQNQZRDLKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3.C14H12N2O4.C8H6F3N3/c1-26-20(32)18-11-15(7-8-27-18)33-14-4-2-3-12(9-14)19(31)30-21-28-16-6-5-13(22(23,24)25)10-17(16)29-21;1-15-13(17)12-8-11(5-6-16-12)20-10-4-2-3-9(7-10)14(18)19;9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h2-11H,1H3,(H,26,32)(H2,28,29,30,31);2-8H,1H3,(H,15,17)(H,18,19);1-3H,(H3,12,13,14).
What are the key properties of 3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine?
3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine 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 3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid;N-methyl-4-[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]phenoxy]pyridine-2-carboxamide;6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 161477762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).