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

C21H14ClF3N4O2 — CID 118886684

IUPAC1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1
InChIInChI=1S/C21H14ClF3N4O2/c1-11(30)18-9-14(6-7-26-18)31-13-3-5-17-19(10-13)29-20(28-17)27-12-2-4-16(22)15(8-12)21(23,24)25/h2-10H,1H3,(H2,27,28,29)
InChIKeyNRUJOGHGTIZLAG-UHFFFAOYSA-N
MW446.82 g/mol
LogP6.37
Rot. Bonds5

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

1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone (PubChem CID 118886684) has the molecular formula C21H14ClF3N4O2 and a molecular weight of 446.82 g/mol. Its IUPAC name is 1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone
PubChem CID118886684
Molecular FormulaC21H14ClF3N4O2
Molecular Weight446.82 g/mol
Exact Mass446.08
IUPAC Name1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1
InChIInChI=1S/C21H14ClF3N4O2/c1-11(30)18-9-14(6-7-26-18)31-13-3-5-17-19(10-13)29-20(28-17)27-12-2-4-16(22)15(8-12)21(23,24)25/h2-10H,1H3,(H2,27,28,29)
InChIKeyNRUJOGHGTIZLAG-UHFFFAOYSA-N
XLogP6.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.82
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 142815596
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine
CID 89375601
4-[[2-[2-chloro-5-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 21037137
4-[[2-[2-chloro-5-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide
CID 143028856
4-[[2-(4-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 22040656
N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide;molecular hydrogen
CID 159099753
1-[4-[(2-anilino-3H-benzimidazol-5-yl)oxy]-2-pyridinyl]propan-1-one
CID 157132919
tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 69019072
N-[4-chloro-3-(fluoromethyl)phenyl]-6-pyridin-4-yloxy-1H-benzimidazol-2-amine
CID 71016224
1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one
CID 155148517
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate
CID 161220232
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide
CID 87318781

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone?
The IUPAC name of 1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone (CID 118886684) is 1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone is CC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1.
What is the InChIKey of 1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone?
The InChIKey is NRUJOGHGTIZLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2/c1-11(30)18-9-14(6-7-26-18)31-13-3-5-17-19(10-13)29-20(28-17)27-12-2-4-16(22)15(8-12)21(23,24)25/h2-10H,1H3,(H2,27,28,29).
What are the key properties of 1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone?
1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone has a molecular weight of 446.82 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone is sourced from PubChem (CID 118886684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).