5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol

C24H28F3N5O2 — CID 118030399

IUPAC5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol
SMILESOCC(O)CCCc1ccc(N2CCN(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1
InChIInChI=1S/C24H28F3N5O2/c25-24(26,27)21-15-29-23(30-21)18-6-9-22(28-14-18)32-12-10-31(11-13-32)19-7-4-17(5-8-19)2-1-3-20(34)16-33/h4-9,14-15,20,33-34H,1-3,10-13,16H2,(H,29,30)
InChIKeyCMVMANPBYWIZBG-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.49
Rot. Bonds8

About 5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol

5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol (PubChem CID 118030399) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol.

Molecular Properties

Compound Name5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol
PubChem CID118030399
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol
SMILESOCC(O)CCCc1ccc(N2CCN(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1
InChIInChI=1S/C24H28F3N5O2/c25-24(26,27)21-15-29-23(30-21)18-6-9-22(28-14-18)32-12-10-31(11-13-32)19-7-4-17(5-8-19)2-1-3-20(34)16-33/h4-9,14-15,20,33-34H,1-3,10-13,16H2,(H,29,30)
InChIKeyCMVMANPBYWIZBG-UHFFFAOYSA-N
XLogP3.49
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol?
The IUPAC name of 5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol (CID 118030399) is 5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol.
What is the SMILES notation for 5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol?
The canonical SMILES for 5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol is OCC(O)CCCc1ccc(N2CCN(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1.
What is the InChIKey of 5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol?
The InChIKey is CMVMANPBYWIZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c25-24(26,27)21-15-29-23(30-21)18-6-9-22(28-14-18)32-12-10-31(11-13-32)19-7-4-17(5-8-19)2-1-3-20(34)16-33/h4-9,14-15,20,33-34H,1-3,10-13,16H2,(H,29,30).
What are the key properties of 5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol?
5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol has a molecular weight of 475.52 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol is sourced from PubChem (CID 118030399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).