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

C34H38ClFN4O3 — CID 87772112

IUPAC1-[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
SMILESC[C@@H]1CN(COc2ccc(Cl)cc2CN2CCN(C(=O)Cc3ccccc3)CC2)[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C34H38ClFN4O3/c1-25-20-39(26(2)32(23-41)40(25)21-28-8-11-31(36)12-9-28)24-43-33-13-10-30(35)19-29(33)22-37-14-16-38(17-15-37)34(42)18-27-6-4-3-5-7-27/h3-13,19,25-26H,14-18,20-22,24H2,1-2H3/t25-,26+/m1/s1
InChIKeySZARKORCBAUUCB-FTJBHMTQSA-N
MW605.15 g/mol
LogP5.01
Rot. Bonds9

About 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

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 (PubChem CID 87772112) has the molecular formula C34H38ClFN4O3 and a molecular weight of 605.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID87772112
Molecular FormulaC34H38ClFN4O3
Molecular Weight605.15 g/mol
Exact Mass604.26
IUPAC Name1-[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
SMILESC[C@@H]1CN(COc2ccc(Cl)cc2CN2CCN(C(=O)Cc3ccccc3)CC2)[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C34H38ClFN4O3/c1-25-20-39(26(2)32(23-41)40(25)21-28-8-11-31(36)12-9-28)24-43-33-13-10-30(35)19-29(33)22-37-14-16-38(17-15-37)34(42)18-27-6-4-3-5-7-27/h3-13,19,25-26H,14-18,20-22,24H2,1-2H3/t25-,26+/m1/s1
InChIKeySZARKORCBAUUCB-FTJBHMTQSA-N
XLogP5.01
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.15
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 22264622
[(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 87920692
2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide
CID 87920497
2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11633154
3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid
CID 87920589
2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate
CID 87920466
methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate
CID 87920681
[(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 174532655
[(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone
CID 174546606
[(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
[(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 175255073

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(COc2ccc(Cl)cc2CN2CCN(C(=O)Cc3ccccc3)CC2)[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is SZARKORCBAUUCB-FTJBHMTQSA-N. The full InChI is InChI=1S/C34H38ClFN4O3/c1-25-20-39(26(2)32(23-41)40(25)21-28-8-11-31(36)12-9-28)24-43-33-13-10-30(35)19-29(33)22-37-14-16-38(17-15-37)34(42)18-27-6-4-3-5-7-27/h3-13,19,25-26H,14-18,20-22,24H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 605.15 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87772112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).