1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone

C19H17ClF3N5O — CID 10477414

IUPAC1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cnc(N2CCN(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)c(Cl)c1
InChIInChI=1S/C19H17ClF3N5O/c1-11(29)12-8-14(20)17(24-10-12)27-4-6-28(7-5-27)18-25-15-3-2-13(19(21,22)23)9-16(15)26-18/h2-3,8-10H,4-7H2,1H3,(H,25,26)
InChIKeyLLBAMDKUHRHNSH-UHFFFAOYSA-N
MW423.83 g/mol
LogP4.16
Rot. Bonds3

About 1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone

1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone (PubChem CID 10477414) has the molecular formula C19H17ClF3N5O and a molecular weight of 423.83 g/mol. Its IUPAC name is 1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone
PubChem CID10477414
Molecular FormulaC19H17ClF3N5O
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC Name1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cnc(N2CCN(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)c(Cl)c1
InChIInChI=1S/C19H17ClF3N5O/c1-11(29)12-8-14(20)17(24-10-12)27-4-6-28(7-5-27)18-25-15-3-2-13(19(21,22)23)9-16(15)26-18/h2-3,8-10H,4-7H2,1H3,(H,25,26)
InChIKeyLLBAMDKUHRHNSH-UHFFFAOYSA-N
XLogP4.16
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone (CID 10477414) is 1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone is CC(=O)c1cnc(N2CCN(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)c(Cl)c1.
What is the InChIKey of 1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is LLBAMDKUHRHNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O/c1-11(29)12-8-14(20)17(24-10-12)27-4-6-28(7-5-27)18-25-15-3-2-13(19(21,22)23)9-16(15)26-18/h2-3,8-10H,4-7H2,1H3,(H,25,26).
What are the key properties of 1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone?
1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 423.83 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 10477414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).