4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde

C23H27FN2O3 — CID 87771389

IUPAC4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1OCC(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C23H27FN2O3/c1-16-10-20(14-27)6-9-22(16)29-15-23(28)26-12-17(2)25(11-18(26)3)13-19-4-7-21(24)8-5-19/h4-10,14,17-18H,11-13,15H2,1-3H3/t17-,18+/m1/s1
InChIKeyDYXYCCMTQIVCHZ-MSOLQXFVSA-N
MW398.48 g/mol
LogP3.45
Rot. Bonds6

About 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde

4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde (PubChem CID 87771389) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde
PubChem CID87771389
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1OCC(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C23H27FN2O3/c1-16-10-20(14-27)6-9-22(16)29-15-23(28)26-12-17(2)25(11-18(26)3)13-19-4-7-21(24)8-5-19/h4-10,14,17-18H,11-13,15H2,1-3H3/t17-,18+/m1/s1
InChIKeyDYXYCCMTQIVCHZ-MSOLQXFVSA-N
XLogP3.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde
CID 22264698
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 69297026
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone
CID 22263746
3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid
CID 54164184
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(3,4,5-trimethylphenoxy)ethanone
CID 69295779
2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methylbenzoic acid
CID 69297299
2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54460795
methyl 5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoate
CID 69299106
2-(2-bromo-4,5-difluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69298591

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde?
The IUPAC name of 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde (CID 87771389) is 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde?
The canonical SMILES for 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde is Cc1cc(C=O)ccc1OCC(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde?
The InChIKey is DYXYCCMTQIVCHZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-16-10-20(14-27)6-9-22(16)29-15-23(28)26-12-17(2)25(11-18(26)3)13-19-4-7-21(24)8-5-19/h4-10,14,17-18H,11-13,15H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde?
4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde has a molecular weight of 398.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde is sourced from PubChem (CID 87771389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).