4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile

C20H21F3N4O2 — CID 118167024

IUPAC4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile
SMILESC[C@@H]1CN(C(=O)C(C)(O)C(F)(F)F)CC[C@@H]1c1ccnn1-c1ccc(C#N)cc1
InChIInChI=1S/C20H21F3N4O2/c1-13-12-26(18(28)19(2,29)20(21,22)23)10-8-16(13)17-7-9-25-27(17)15-5-3-14(11-24)4-6-15/h3-7,9,13,16,29H,8,10,12H2,1-2H3/t13-,16+,19?/m1/s1
InChIKeyZNGYOCXBNYVXJL-MSJIKYQXSA-N
MW406.41 g/mol
LogP3.01
Rot. Bonds3

About 4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile

4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile (PubChem CID 118167024) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile
PubChem CID118167024
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile
SMILESC[C@@H]1CN(C(=O)C(C)(O)C(F)(F)F)CC[C@@H]1c1ccnn1-c1ccc(C#N)cc1
InChIInChI=1S/C20H21F3N4O2/c1-13-12-26(18(28)19(2,29)20(21,22)23)10-8-16(13)17-7-9-25-27(17)15-5-3-14(11-24)4-6-15/h3-7,9,13,16,29H,8,10,12H2,1-2H3/t13-,16+,19?/m1/s1
InChIKeyZNGYOCXBNYVXJL-MSJIKYQXSA-N
XLogP3.01
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile (CID 118167024) is 4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile is C[C@@H]1CN(C(=O)C(C)(O)C(F)(F)F)CC[C@@H]1c1ccnn1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is ZNGYOCXBNYVXJL-MSJIKYQXSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-13-12-26(18(28)19(2,29)20(21,22)23)10-8-16(13)17-7-9-25-27(17)15-5-3-14(11-24)4-6-15/h3-7,9,13,16,29H,8,10,12H2,1-2H3/t13-,16+,19?/m1/s1.
What are the key properties of 4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile?
4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 406.41 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 118167024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).