1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone

C26H29FN2O3 — CID 69298438

IUPAC1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone
SMILESCOc1ccc2ccc(OCC(=O)N3C[C@@H](C)N(Cc4ccc(F)cc4)C[C@@H]3C)cc2c1
InChIInChI=1S/C26H29FN2O3/c1-18-15-29(19(2)14-28(18)16-20-4-8-23(27)9-5-20)26(30)17-32-25-11-7-21-6-10-24(31-3)12-22(21)13-25/h4-13,18-19H,14-17H2,1-3H3/t18-,19+/m1/s1
InChIKeyCWMOIFBDOOAXRR-MOPGFXCFSA-N
MW436.53 g/mol
LogP4.49
Rot. Bonds6

About 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone

1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone (PubChem CID 69298438) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone.

Molecular Properties

Compound Name1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone
PubChem CID69298438
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone
SMILESCOc1ccc2ccc(OCC(=O)N3C[C@@H](C)N(Cc4ccc(F)cc4)C[C@@H]3C)cc2c1
InChIInChI=1S/C26H29FN2O3/c1-18-15-29(19(2)14-28(18)16-20-4-8-23(27)9-5-20)26(30)17-32-25-11-7-21-6-10-24(31-3)12-22(21)13-25/h4-13,18-19H,14-17H2,1-3H3/t18-,19+/m1/s1
InChIKeyCWMOIFBDOOAXRR-MOPGFXCFSA-N
XLogP4.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 54530202
6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 54443700
6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid
CID 22265217
2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanone
CID 22264416
methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate
CID 69297047
2-(3-bromophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54361450
2-(4-chloro-3-methylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297503
2-(4-chloro-3-methylphenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54217250
4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzaldehyde
CID 22264317
2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde
CID 22264698
2-(3,5-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69295816

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone?
The IUPAC name of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone (CID 69298438) is 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone.
What is the SMILES notation for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone?
The canonical SMILES for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone is COc1ccc2ccc(OCC(=O)N3C[C@@H](C)N(Cc4ccc(F)cc4)C[C@@H]3C)cc2c1.
What is the InChIKey of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone?
The InChIKey is CWMOIFBDOOAXRR-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-18-15-29(19(2)14-28(18)16-20-4-8-23(27)9-5-20)26(30)17-32-25-11-7-21-6-10-24(31-3)12-22(21)13-25/h4-13,18-19H,14-17H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone?
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone has a molecular weight of 436.53 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone is sourced from PubChem (CID 69298438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).