2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate

C24H26F3N5O4 — CID 118134617

IUPAC2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate
SMILESO=C(Cc1ccc(N2CCN(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1)OCC(O)CO
InChIInChI=1S/C24H26F3N5O4/c25-24(26,27)20-13-29-23(30-20)17-3-6-21(28-12-17)32-9-7-31(8-10-32)18-4-1-16(2-5-18)11-22(35)36-15-19(34)14-33/h1-6,12-13,19,33-34H,7-11,14-15H2,(H,29,30)
InChIKeyHVNZMTRAHFQJPP-UHFFFAOYSA-N
MW505.50 g/mol
LogP2.26
Rot. Bonds8

About 2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate

2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate (PubChem CID 118134617) has the molecular formula C24H26F3N5O4 and a molecular weight of 505.50 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate
PubChem CID118134617
Molecular FormulaC24H26F3N5O4
Molecular Weight505.50 g/mol
Exact Mass505.19
IUPAC Name2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate
SMILESO=C(Cc1ccc(N2CCN(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1)OCC(O)CO
InChIInChI=1S/C24H26F3N5O4/c25-24(26,27)20-13-29-23(30-20)17-3-6-21(28-12-17)32-9-7-31(8-10-32)18-4-1-16(2-5-18)11-22(35)36-15-19(34)14-33/h1-6,12-13,19,33-34H,7-11,14-15H2,(H,29,30)
InChIKeyHVNZMTRAHFQJPP-UHFFFAOYSA-N
XLogP2.26
TPSA114.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate?
The IUPAC name of 2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate (CID 118134617) is 2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate?
The canonical SMILES for 2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate is O=C(Cc1ccc(N2CCN(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate?
The InChIKey is HVNZMTRAHFQJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4/c25-24(26,27)20-13-29-23(30-20)17-3-6-21(28-12-17)32-9-7-31(8-10-32)18-4-1-16(2-5-18)11-22(35)36-15-19(34)14-33/h1-6,12-13,19,33-34H,7-11,14-15H2,(H,29,30).
What are the key properties of 2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate?
2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate has a molecular weight of 505.50 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate is sourced from PubChem (CID 118134617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).