1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine

C23H29F4N5O — CID 18738375

IUPAC1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine
SMILESC=C1CCCCN1Cc1cc(CN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)n[nH]1
InChIInChI=1S/C23H29F4N5O/c1-17-4-2-3-7-32(17)15-20-13-19(28-29-20)14-30-8-10-31(11-9-30)21-6-5-18(24)12-22(21)33-16-23(25,26)27/h5-6,12-13H,1-4,7-11,14-16H2,(H,28,29)
InChIKeyUYDOTKLKZVEIRR-UHFFFAOYSA-N
MW467.51 g/mol
LogP4.31
Rot. Bonds7

About 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine

1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine (PubChem CID 18738375) has the molecular formula C23H29F4N5O and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine
PubChem CID18738375
Molecular FormulaC23H29F4N5O
Molecular Weight467.51 g/mol
Exact Mass467.23
IUPAC Name1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine
SMILESC=C1CCCCN1Cc1cc(CN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)n[nH]1
InChIInChI=1S/C23H29F4N5O/c1-17-4-2-3-7-32(17)15-20-13-19(28-29-20)14-30-8-10-31(11-9-30)21-6-5-18(24)12-22(21)33-16-23(25,26)27/h5-6,12-13H,1-4,7-11,14-16H2,(H,28,29)
InChIKeyUYDOTKLKZVEIRR-UHFFFAOYSA-N
XLogP4.31
TPSA47.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine?
The IUPAC name of 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine (CID 18738375) is 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine.
What is the SMILES notation for 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine?
The canonical SMILES for 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine is C=C1CCCCN1Cc1cc(CN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)n[nH]1.
What is the InChIKey of 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine?
The InChIKey is UYDOTKLKZVEIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N5O/c1-17-4-2-3-7-32(17)15-20-13-19(28-29-20)14-30-8-10-31(11-9-30)21-6-5-18(24)12-22(21)33-16-23(25,26)27/h5-6,12-13H,1-4,7-11,14-16H2,(H,28,29).
What are the key properties of 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine?
1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine has a molecular weight of 467.51 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine is sourced from PubChem (CID 18738375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).