6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C24H25F3N4O4 — CID 122188568

IUPAC6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1c([C@@H](O)CN2CCN(CC(O)c3cc(C(F)(F)F)c(C#N)cn3)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H25F3N4O4/c1-14-16(2-3-17-18(14)13-35-23(17)34)21(32)11-30-4-6-31(7-5-30)12-22(33)20-8-19(24(25,26)27)15(9-28)10-29-20/h2-3,8,10,21-22,32-33H,4-7,11-13H2,1H3/t21-,22?/m0/s1
InChIKeyUZMFXSVETZYGHA-HMTLIYDFSA-N
MW490.48 g/mol
LogP2.34
Rot. Bonds6

About 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 122188568) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID122188568
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1c([C@@H](O)CN2CCN(CC(O)c3cc(C(F)(F)F)c(C#N)cn3)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H25F3N4O4/c1-14-16(2-3-17-18(14)13-35-23(17)34)21(32)11-30-4-6-31(7-5-30)12-22(33)20-8-19(24(25,26)27)15(9-28)10-29-20/h2-3,8,10,21-22,32-33H,4-7,11-13H2,1H3/t21-,22?/m0/s1
InChIKeyUZMFXSVETZYGHA-HMTLIYDFSA-N
XLogP2.34
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 122188568) is 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1c([C@@H](O)CN2CCN(CC(O)c3cc(C(F)(F)F)c(C#N)cn3)CC2)ccc2c1COC2=O.
What is the InChIKey of 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is UZMFXSVETZYGHA-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-14-16(2-3-17-18(14)13-35-23(17)34)21(32)11-30-4-6-31(7-5-30)12-22(33)20-8-19(24(25,26)27)15(9-28)10-29-20/h2-3,8,10,21-22,32-33H,4-7,11-13H2,1H3/t21-,22?/m0/s1.
What are the key properties of 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 490.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 122188568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).