(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one

C18H27F3N4O2 — CID 118167014

IUPAC(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCN1CCC(n2nccc2C2CCN(C(=O)[C@@](C)(O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H27F3N4O2/c1-17(27,18(19,20)21)16(26)24-11-4-13(5-12-24)15-3-8-22-25(15)14-6-9-23(2)10-7-14/h3,8,13-14,27H,4-7,9-12H2,1-2H3/t17-/m1/s1
InChIKeyRKQQCFCIGKTEFR-QGZVFWFLSA-N
MW388.43 g/mol
LogP2.17
Rot. Bonds3

About (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 118167014) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID118167014
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCN1CCC(n2nccc2C2CCN(C(=O)[C@@](C)(O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H27F3N4O2/c1-17(27,18(19,20)21)16(26)24-11-4-13(5-12-24)15-3-8-22-25(15)14-6-9-23(2)10-7-14/h3,8,13-14,27H,4-7,9-12H2,1-2H3/t17-/m1/s1
InChIKeyRKQQCFCIGKTEFR-QGZVFWFLSA-N
XLogP2.17
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one (CID 118167014) is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one is CN1CCC(n2nccc2C2CCN(C(=O)[C@@](C)(O)C(F)(F)F)CC2)CC1.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is RKQQCFCIGKTEFR-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c1-17(27,18(19,20)21)16(26)24-11-4-13(5-12-24)15-3-8-22-25(15)14-6-9-23(2)10-7-14/h3,8,13-14,27H,4-7,9-12H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 388.43 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118167014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).