cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

C28H28F3N7O — CID 158067078

IUPACcyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
SMILESCC(c1ccnc(Cc2nc3ccc(-c4cc(C(F)(F)F)ncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C28H28F3N7O/c1-17(37-8-10-38(11-9-37)27(39)18-2-3-18)19-6-7-32-21(12-19)14-26-35-22-5-4-20(13-24(22)36-26)23-15-25(28(29,30)31)34-16-33-23/h4-7,12-13,15-18H,2-3,8-11,14H2,1H3,(H,35,36)
InChIKeyFLIYSPKZLFRMNG-UHFFFAOYSA-N
MW535.57 g/mol
LogP4.64
Rot. Bonds6

About cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (PubChem CID 158067078) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
PubChem CID158067078
Molecular FormulaC28H28F3N7O
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC Namecyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
SMILESCC(c1ccnc(Cc2nc3ccc(-c4cc(C(F)(F)F)ncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C28H28F3N7O/c1-17(37-8-10-38(11-9-37)27(39)18-2-3-18)19-6-7-32-21(12-19)14-26-35-22-5-4-20(13-24(22)36-26)23-15-25(28(29,30)31)34-16-33-23/h4-7,12-13,15-18H,2-3,8-11,14H2,1H3,(H,35,36)
InChIKeyFLIYSPKZLFRMNG-UHFFFAOYSA-N
XLogP4.64
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (CID 158067078) is cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is CC(c1ccnc(Cc2nc3ccc(-c4cc(C(F)(F)F)ncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The InChIKey is FLIYSPKZLFRMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-17(37-8-10-38(11-9-37)27(39)18-2-3-18)19-6-7-32-21(12-19)14-26-35-22-5-4-20(13-24(22)36-26)23-15-25(28(29,30)31)34-16-33-23/h4-7,12-13,15-18H,2-3,8-11,14H2,1H3,(H,35,36).
What are the key properties of cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone has a molecular weight of 535.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 158067078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).