(2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine

C23H29F2N3 — CID 46950614

IUPAC(2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1Cc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C23H29F2N3/c1-18-15-26(16-19-4-7-21(24)8-5-19)12-13-28(18)17-20-6-9-23(22(25)14-20)27-10-2-3-11-27/h4-9,14,18H,2-3,10-13,15-17H2,1H3/t18-/m1/s1
InChIKeyFPQYCQFKWNKIPI-GOSISDBHSA-N
MW385.50 g/mol
LogP4.27
Rot. Bonds5

About (2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine

(2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine (PubChem CID 46950614) has the molecular formula C23H29F2N3 and a molecular weight of 385.50 g/mol. Its IUPAC name is (2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine
PubChem CID46950614
Molecular FormulaC23H29F2N3
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name(2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1Cc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C23H29F2N3/c1-18-15-26(16-19-4-7-21(24)8-5-19)12-13-28(18)17-20-6-9-23(22(25)14-20)27-10-2-3-11-27/h4-9,14,18H,2-3,10-13,15-17H2,1H3/t18-/m1/s1
InChIKeyFPQYCQFKWNKIPI-GOSISDBHSA-N
XLogP4.27
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-[[4-(hydroxymethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]phenyl]methanol
CID 75517917
(2S)-4-[(4-fluorophenyl)methyl]-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine
CID 95297188
1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine
CID 146275660
1-benzyl-4-(2,4-difluorophenyl)piperazine
CID 110454865
1-[(4-ethylphenyl)methyl]-4-(2-fluoro-4-methylphenyl)piperazine
CID 155710280
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2,6-difluorophenol
CID 82979964
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 99784351
1-methyl-4-[[(3R)-3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]methyl]pyridin-2-one
CID 94443902
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 78845397

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine?
The IUPAC name of (2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine (CID 46950614) is (2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine.
What is the SMILES notation for (2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine?
The canonical SMILES for (2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine is C[C@@H]1CN(Cc2ccc(F)cc2)CCN1Cc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of (2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine?
The InChIKey is FPQYCQFKWNKIPI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29F2N3/c1-18-15-26(16-19-4-7-21(24)8-5-19)12-13-28(18)17-20-6-9-23(22(25)14-20)27-10-2-3-11-27/h4-9,14,18H,2-3,10-13,15-17H2,1H3/t18-/m1/s1.
What are the key properties of (2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine?
(2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine has a molecular weight of 385.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine is sourced from PubChem (CID 46950614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).