1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one

C22H17F3N4O2 — CID 158102100

IUPAC1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(F)(F)F)cc4)[nH]c3c2)ccn1
InChIInChI=1S/C22H17F3N4O2/c1-2-20(30)19-12-16(9-10-26-19)31-15-7-8-17-18(11-15)29-21(28-17)27-14-5-3-13(4-6-14)22(23,24)25/h3-12H,2H2,1H3,(H2,27,28,29)
InChIKeyFPJUFWXLVVMBBE-UHFFFAOYSA-N
MW426.40 g/mol
LogP6.11
Rot. Bonds6

About 1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one

1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one (PubChem CID 158102100) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one
PubChem CID158102100
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(F)(F)F)cc4)[nH]c3c2)ccn1
InChIInChI=1S/C22H17F3N4O2/c1-2-20(30)19-12-16(9-10-26-19)31-15-7-8-17-18(11-15)29-21(28-17)27-14-5-3-13(4-6-14)22(23,24)25/h3-12H,2H2,1H3,(H2,27,28,29)
InChIKeyFPJUFWXLVVMBBE-UHFFFAOYSA-N
XLogP6.11
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one with MolForge

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Related Compounds

Raf265
CID 11656518
4-({2-[(4-bromophenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 10217017
4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 22040598
1h-Benzimidazol-2-Yl(4-{[3-(Tetrahydro-2h-Pyran-4-Yl)pyridin-2-Yl]oxy}phenyl)methanone
CID 59326858
4-((2-((4-chloro-3-(trifluoromethyl)phenyl)amino)-3H-benzimidazol-5-yl)oxy)-N-methyl-pyridine-2-carboxamide
CID 11167118
Benzimidazole-urea, 50
CID 10120050
Benzimidazole-urea, 33
CID 10206527
Benzimidazole-urea, 31
CID 10278843
4-{[2-({4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}amino)-1-methyl-1H-1,3-benzodiazol-5-yl]oxy}-N-methylpyridine-2-carboxamide
CID 11156649
4-{[2-({3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl}amino)-1H-1,3-benzodiazol-5-yl]oxy}-N-methylpyridine-2-carboxamide
CID 11489166
4-{[2-({4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}amino)-1H-1,3-benzodiazol-5-yl]oxy}-N-methylpyridine-2-carboxamide
CID 17755116
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one (CID 158102100) is 1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one is CCC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(F)(F)F)cc4)[nH]c3c2)ccn1.
What is the InChIKey of 1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one?
The InChIKey is FPJUFWXLVVMBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-2-20(30)19-12-16(9-10-26-19)31-15-7-8-17-18(11-15)29-21(28-17)27-14-5-3-13(4-6-14)22(23,24)25/h3-12H,2H2,1H3,(H2,27,28,29).
What are the key properties of 1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one?
1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one has a molecular weight of 426.40 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 158102100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).