ethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate

C20H20F3N5O2 — CID 11590607

IUPACethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(c2nc3ccc(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C20H20F3N5O2/c1-2-30-18(29)14-4-3-7-24-17(14)27-8-10-28(11-9-27)19-25-15-6-5-13(20(21,22)23)12-16(15)26-19/h3-7,12H,2,8-11H2,1H3,(H,25,26)
InChIKeyMLPSBSFQAIFXGB-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.48
Rot. Bonds4

About ethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11590607) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is ethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID11590607
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Nameethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(c2nc3ccc(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C20H20F3N5O2/c1-2-30-18(29)14-4-3-7-24-17(14)27-8-10-28(11-9-27)19-25-15-6-5-13(20(21,22)23)12-16(15)26-19/h3-7,12H,2,8-11H2,1H3,(H,25,26)
InChIKeyMLPSBSFQAIFXGB-UHFFFAOYSA-N
XLogP3.48
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
methyl 2-[(ethylcarbamoyl)amino]-5-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxylate
CID 9840840
(R)-methyl 5-Chloro-6-(3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)nicotinate
CID 11519896
Imidazo[1,2-a]pyridine-6-carboxylic acid, 2-(3-aminophenyl)-, methyl ester
CID 3845864
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
(R)-5-chloro-6-(3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)nicotinic acid
CID 11649876
methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903082
propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 146401401
methyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 146401438
1H-Benzoimidazole-4-carboxylic acid 9-methyl-9-aza-bicyclo[3.3.1]non-3-yl ester
CID 4161870
methyl 6-(1H-1,3-benzimidazol-1-yl)nicotinate
CID 4298771
1-Methylpiperidin-4-yl 1H-benzimidazole-4-carboxylate
CID 15544721

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 11590607) is ethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CCN(c2nc3ccc(C(F)(F)F)cc3[nH]2)CC1.
What is the InChIKey of ethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is MLPSBSFQAIFXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-2-30-18(29)14-4-3-7-24-17(14)27-8-10-28(11-9-27)19-25-15-6-5-13(20(21,22)23)12-16(15)26-19/h3-7,12H,2,8-11H2,1H3,(H,25,26).
What are the key properties of ethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 419.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11590607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).