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

C18H15ClF3N5O — CID 24818297

IUPAC3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H15ClF3N5O/c19-13-8-12(18(20,21)22)9-23-16(13)26-3-5-27(6-4-26)17(28)11-1-2-14-15(7-11)25-10-24-14/h1-2,7-10H,3-6H2,(H,24,25)
InChIKeyINLGQRYVZPHZMK-UHFFFAOYSA-N
MW409.80 g/mol
LogP3.59
Rot. Bonds2

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

3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 24818297) has the molecular formula C18H15ClF3N5O and a molecular weight of 409.80 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID24818297
Molecular FormulaC18H15ClF3N5O
Molecular Weight409.80 g/mol
Exact Mass409.09
IUPAC Name3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H15ClF3N5O/c19-13-8-12(18(20,21)22)9-23-16(13)26-3-5-27(6-4-26)17(28)11-1-2-14-15(7-11)25-10-24-14/h1-2,7-10H,3-6H2,(H,24,25)
InChIKeyINLGQRYVZPHZMK-UHFFFAOYSA-N
XLogP3.59
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 24818297) is 3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is INLGQRYVZPHZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O/c19-13-8-12(18(20,21)22)9-23-16(13)26-3-5-27(6-4-26)17(28)11-1-2-14-15(7-11)25-10-24-14/h1-2,7-10H,3-6H2,(H,24,25).
What are the key properties of 3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 409.80 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 24818297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).