2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate

C24H27FN2O5 — CID 87920466

IUPAC2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate
SMILESC[C@@H]1C(=C=O)N(Cc2ccc(F)cc2)[C@@H](C)CN1COc1ccccc1C(=O)OCCO
InChIInChI=1S/C24H27FN2O5/c1-17-13-26(16-32-23-6-4-3-5-21(23)24(30)31-12-11-28)18(2)22(15-29)27(17)14-19-7-9-20(25)10-8-19/h3-10,17-18,28H,11-14,16H2,1-2H3/t17-,18+/m0/s1
InChIKeyBJEVGQOEIZVKAW-ZWKOTPCHSA-N
MW442.49 g/mol
LogP2.62
Rot. Bonds8

About 2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate

2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate (PubChem CID 87920466) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate
PubChem CID87920466
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Name2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate
SMILESC[C@@H]1C(=C=O)N(Cc2ccc(F)cc2)[C@@H](C)CN1COc1ccccc1C(=O)OCCO
InChIInChI=1S/C24H27FN2O5/c1-17-13-26(16-32-23-6-4-3-5-21(23)24(30)31-12-11-28)18(2)22(15-29)27(17)14-19-7-9-20(25)10-8-19/h3-10,17-18,28H,11-14,16H2,1-2H3/t17-,18+/m0/s1
InChIKeyBJEVGQOEIZVKAW-ZWKOTPCHSA-N
XLogP2.62
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid
CID 87920589
[(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 87920692
[(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 87969714
methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate
CID 87920681
2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide
CID 87920497
[(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 175255073
[(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 174532655
1-[4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 87772112
[(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone
CID 174546606
[(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 87920430
[(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 174532702
2-methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 22263622

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate?
The IUPAC name of 2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate (CID 87920466) is 2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate.
What is the SMILES notation for 2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate?
The canonical SMILES for 2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate is C[C@@H]1C(=C=O)N(Cc2ccc(F)cc2)[C@@H](C)CN1COc1ccccc1C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate?
The InChIKey is BJEVGQOEIZVKAW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-17-13-26(16-32-23-6-4-3-5-21(23)24(30)31-12-11-28)18(2)22(15-29)27(17)14-19-7-9-20(25)10-8-19/h3-10,17-18,28H,11-14,16H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate?
2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate has a molecular weight of 442.49 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate is sourced from PubChem (CID 87920466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).