1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

C25H16F9N5 — CID 11649748

IUPAC1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFc1cc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2cc(F)c(F)c(F)c2)cc(F)c1F
InChIInChI=1S/C25H16F9N5/c26-15-8-12(9-16(27)19(15)30)21-22(13-10-17(28)20(31)18(29)11-13)37-24(36-21)39-6-4-38(5-7-39)23-14(25(32,33)34)2-1-3-35-23/h1-3,8-11H,4-7H2,(H,36,37)
InChIKeyFLPVVIRZFZVXJN-UHFFFAOYSA-N
MW557.42 g/mol
LogP6.32
Rot. Bonds4

About 1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 11649748) has the molecular formula C25H16F9N5 and a molecular weight of 557.42 g/mol. Its IUPAC name is 1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID11649748
Molecular FormulaC25H16F9N5
Molecular Weight557.42 g/mol
Exact Mass557.13
IUPAC Name1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFc1cc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2cc(F)c(F)c(F)c2)cc(F)c1F
InChIInChI=1S/C25H16F9N5/c26-15-8-12(9-16(27)19(15)30)21-22(13-10-17(28)20(31)18(29)11-13)37-24(36-21)39-6-4-38(5-7-39)23-14(25(32,33)34)2-1-3-35-23/h1-3,8-11H,4-7H2,(H,36,37)
InChIKeyFLPVVIRZFZVXJN-UHFFFAOYSA-N
XLogP6.32
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.42
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (CID 11649748) is 1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is Fc1cc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2cc(F)c(F)c(F)c2)cc(F)c1F.
What is the InChIKey of 1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is FLPVVIRZFZVXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F9N5/c26-15-8-12(9-16(27)19(15)30)21-22(13-10-17(28)20(31)18(29)11-13)37-24(36-21)39-6-4-38(5-7-39)23-14(25(32,33)34)2-1-3-35-23/h1-3,8-11H,4-7H2,(H,36,37).
What are the key properties of 1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 557.42 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-bis(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 11649748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).