1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine

C29H41F2N3 — CID 126724901

IUPAC1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(C(C)(C)CCC(C)(C)c3ccc(CN4CC(F)(F)C4)cc3)cc2)CC1
InChIInChI=1S/C29H41F2N3/c1-27(2,24-8-6-23(7-9-24)20-33-21-29(30,31)22-33)14-15-28(3,4)25-10-12-26(13-11-25)34-18-16-32(5)17-19-34/h6-13H,14-22H2,1-5H3
InChIKeyNYZNLBKUNRSKRF-UHFFFAOYSA-N
MW469.66 g/mol
LogP5.92
Rot. Bonds8

About 1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine

1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine (PubChem CID 126724901) has the molecular formula C29H41F2N3 and a molecular weight of 469.66 g/mol. Its IUPAC name is 1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine
PubChem CID126724901
Molecular FormulaC29H41F2N3
Molecular Weight469.66 g/mol
Exact Mass469.33
IUPAC Name1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(C(C)(C)CCC(C)(C)c3ccc(CN4CC(F)(F)C4)cc3)cc2)CC1
InChIInChI=1S/C29H41F2N3/c1-27(2,24-8-6-23(7-9-24)20-33-21-29(30,31)22-33)14-15-28(3,4)25-10-12-26(13-11-25)34-18-16-32(5)17-19-34/h6-13H,14-22H2,1-5H3
InChIKeyNYZNLBKUNRSKRF-UHFFFAOYSA-N
XLogP5.92
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine with MolForge

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Related Compounds

1-methyl-4-[[4-(2-methylpentan-2-yl)phenyl]methyl]piperazine
CID 143453257
1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-ol
CID 154724497
1-[4-(bromomethyl)phenyl]-4-methylpiperazine
CID 106548265
butane;ethane;1-(4-ethylphenyl)-4-methylpiperazine
CID 143709843
1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine
CID 142952246
1-[4-(3-fluoropropyl)phenyl]-4-methylpiperazine
CID 135188571
1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]imidazolidine-2,4-dione
CID 91202663
N,N-dimethyl-1-[4-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 82538094
4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid
CID 175592709
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408
1-[4-(2-methylpentan-2-yl)phenyl]piperazine
CID 135207965
4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]phenol
CID 87852247

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine?
The IUPAC name of 1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine (CID 126724901) is 1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine is CN1CCN(c2ccc(C(C)(C)CCC(C)(C)c3ccc(CN4CC(F)(F)C4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine?
The InChIKey is NYZNLBKUNRSKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F2N3/c1-27(2,24-8-6-23(7-9-24)20-33-21-29(30,31)22-33)14-15-28(3,4)25-10-12-26(13-11-25)34-18-16-32(5)17-19-34/h6-13H,14-22H2,1-5H3.
What are the key properties of 1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine?
1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine has a molecular weight of 469.66 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-4-methylpiperazine is sourced from PubChem (CID 126724901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).