[(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone

C28H34ClF2N3O2 — CID 171770705

IUPAC[(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(F)cc2F)C[C@H](C)N1c1ccc(Cl)cc1
InChIInChI=1S/C28H34ClF2N3O2/c1-18-14-33(15-19(2)34(18)23-6-3-20(29)4-7-23)28(35)26-17-32(22-9-11-36-12-10-22)16-25(26)24-8-5-21(30)13-27(24)31/h3-8,13,18-19,22,25-26H,9-12,14-17H2,1-2H3/t18-,19+,25-,26+/m0/s1
InChIKeyMMUUOFLOELJLHX-JHCMIULPSA-N
MW518.05 g/mol
LogP4.94
Rot. Bonds4

About [(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone

[(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone (PubChem CID 171770705) has the molecular formula C28H34ClF2N3O2 and a molecular weight of 518.05 g/mol. Its IUPAC name is [(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone
PubChem CID171770705
Molecular FormulaC28H34ClF2N3O2
Molecular Weight518.05 g/mol
Exact Mass517.23
IUPAC Name[(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(F)cc2F)C[C@H](C)N1c1ccc(Cl)cc1
InChIInChI=1S/C28H34ClF2N3O2/c1-18-14-33(15-19(2)34(18)23-6-3-20(29)4-7-23)28(35)26-17-32(22-9-11-36-12-10-22)16-25(26)24-8-5-21(30)13-27(24)31/h3-8,13,18-19,22,25-26H,9-12,14-17H2,1-2H3/t18-,19+,25-,26+/m0/s1
InChIKeyMMUUOFLOELJLHX-JHCMIULPSA-N
XLogP4.94
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.05
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone with MolForge

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Related Compounds

[(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 175627798
[(4R)-4-(2-fluoro-4-methylphenyl)-1-[(2R,4R)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 175627987
[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 175627757
2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid
CID 145242951
(3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine
CID 70966130
[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59130996
[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 143088571
[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59131024
[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770704
2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile
CID 46919520
(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane
CID 159168274
N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
CID 138665749

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone?
The IUPAC name of [(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone (CID 171770705) is [(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(F)cc2F)C[C@H](C)N1c1ccc(Cl)cc1.
What is the InChIKey of [(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone?
The InChIKey is MMUUOFLOELJLHX-JHCMIULPSA-N. The full InChI is InChI=1S/C28H34ClF2N3O2/c1-18-14-33(15-19(2)34(18)23-6-3-20(29)4-7-23)28(35)26-17-32(22-9-11-36-12-10-22)16-25(26)24-8-5-21(30)13-27(24)31/h3-8,13,18-19,22,25-26H,9-12,14-17H2,1-2H3/t18-,19+,25-,26+/m0/s1.
What are the key properties of [(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone?
[(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone has a molecular weight of 518.05 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 171770705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).