2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone

C22H20F3N5O3S — CID 176571669

IUPAC2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nc(C(F)(F)F)nc2ccccc12)c1ccc(N2CCN(C(=O)CO)CC2)nc1
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)21-27-16-4-2-1-3-15(16)20(28-21)34-13-17(32)14-5-6-18(26-11-14)29-7-9-30(10-8-29)19(33)12-31/h1-6,11,31H,7-10,12-13H2
InChIKeyXQCQXWXPRFZLMM-UHFFFAOYSA-N
MW491.50 g/mol
LogP2.66
Rot. Bonds6

About 2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone

2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 176571669) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID176571669
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nc(C(F)(F)F)nc2ccccc12)c1ccc(N2CCN(C(=O)CO)CC2)nc1
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)21-27-16-4-2-1-3-15(16)20(28-21)34-13-17(32)14-5-6-18(26-11-14)29-7-9-30(10-8-29)19(33)12-31/h1-6,11,31H,7-10,12-13H2
InChIKeyXQCQXWXPRFZLMM-UHFFFAOYSA-N
XLogP2.66
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 176571669) is 2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone is O=C(CSc1nc(C(F)(F)F)nc2ccccc12)c1ccc(N2CCN(C(=O)CO)CC2)nc1.
What is the InChIKey of 2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is XQCQXWXPRFZLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c23-22(24,25)21-27-16-4-2-1-3-15(16)20(28-21)34-13-17(32)14-5-6-18(26-11-14)29-7-9-30(10-8-29)19(33)12-31/h1-6,11,31H,7-10,12-13H2.
What are the key properties of 2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone?
2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 491.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 176571669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).