2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile

C22H23F3N4O2 — CID 10002913

IUPAC2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(O)(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C22H23F3N4O2/c1-16-18(8-5-9-27-16)19(15-26)28-10-12-29(13-11-28)20(30)14-21(31,22(23,24)25)17-6-3-2-4-7-17/h2-9,19,31H,10-14H2,1H3
InChIKeyRBBXNISSVQRRRT-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.94
Rot. Bonds5

About 2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile

2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile (PubChem CID 10002913) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile
PubChem CID10002913
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(O)(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C22H23F3N4O2/c1-16-18(8-5-9-27-16)19(15-26)28-10-12-29(13-11-28)20(30)14-21(31,22(23,24)25)17-6-3-2-4-7-17/h2-9,19,31H,10-14H2,1H3
InChIKeyRBBXNISSVQRRRT-UHFFFAOYSA-N
XLogP2.94
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile (CID 10002913) is 2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(O)(c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of 2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile?
The InChIKey is RBBXNISSVQRRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-16-18(8-5-9-27-16)19(15-26)28-10-12-29(13-11-28)20(30)14-21(31,22(23,24)25)17-6-3-2-4-7-17/h2-9,19,31H,10-14H2,1H3.
What are the key properties of 2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile?
2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile has a molecular weight of 432.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-pyridinyl)-2-[4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 10002913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).