methyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate

C19H18F3N5O2 — CID 11606052

IUPACmethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C19H18F3N5O2/c1-29-17(28)12-4-5-14-15(11-12)25-18(24-14)27-9-7-26(8-10-27)16-13(19(20,21)22)3-2-6-23-16/h2-6,11H,7-10H2,1H3,(H,24,25)
InChIKeyWJIQCKAAXSQZSL-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.09
Rot. Bonds3

About methyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate

methyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 11606052) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is methyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate
PubChem CID11606052
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Namemethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C19H18F3N5O2/c1-29-17(28)12-4-5-14-15(11-12)25-18(24-14)27-9-7-26(8-10-27)16-13(19(20,21)22)3-2-6-23-16/h2-6,11H,7-10H2,1H3,(H,24,25)
InChIKeyWJIQCKAAXSQZSL-UHFFFAOYSA-N
XLogP3.09
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate (CID 11606052) is methyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1.
What is the InChIKey of methyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is WJIQCKAAXSQZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c1-29-17(28)12-4-5-14-15(11-12)25-18(24-14)27-9-7-26(8-10-27)16-13(19(20,21)22)3-2-6-23-16/h2-6,11H,7-10H2,1H3,(H,24,25).
What are the key properties of methyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate?
methyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 405.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 11606052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).