[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride

C23H28Cl2FN3O — CID 68729570

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CNCC[C@H]2c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C23H27ClFN3O.ClH/c1-16-2-5-18(24)14-22(16)27-10-12-28(13-11-27)23(29)21-15-26-9-8-20(21)17-3-6-19(25)7-4-17;/h2-7,14,20-21,26H,8-13,15H2,1H3;1H/t20-,21+;/m0./s1
InChIKeyVYNWVRSYNSPTQZ-JUDYQFGCSA-N
MW452.40 g/mol
LogP4.25
Rot. Bonds3

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride (PubChem CID 68729570) has the molecular formula C23H28Cl2FN3O and a molecular weight of 452.40 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride
PubChem CID68729570
Molecular FormulaC23H28Cl2FN3O
Molecular Weight452.40 g/mol
Exact Mass451.16
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CNCC[C@H]2c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C23H27ClFN3O.ClH/c1-16-2-5-18(24)14-22(16)27-10-12-28(13-11-27)23(29)21-15-26-9-8-20(21)17-3-6-19(25)7-4-17;/h2-7,14,20-21,26H,8-13,15H2,1H3;1H/t20-,21+;/m0./s1
InChIKeyVYNWVRSYNSPTQZ-JUDYQFGCSA-N
XLogP4.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1S,2R)-1,2-dideuterio-2-(4-fluorophenyl)cyclopropyl]methanone;[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-1,2-dideuterio-2-(4-fluorophenyl)cyclopropyl]methanone
CID 161376797
[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 137436681
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 159187569
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone
CID 68730574
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methanone
CID 45012300
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631405
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 11934624
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 11934625
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 93492097
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119829102

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride (CID 68729570) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride is Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CNCC[C@H]2c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride?
The InChIKey is VYNWVRSYNSPTQZ-JUDYQFGCSA-N. The full InChI is InChI=1S/C23H27ClFN3O.ClH/c1-16-2-5-18(24)14-22(16)27-10-12-28(13-11-27)23(29)21-15-26-9-8-20(21)17-3-6-19(25)7-4-17;/h2-7,14,20-21,26H,8-13,15H2,1H3;1H/t20-,21+;/m0./s1.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride has a molecular weight of 452.40 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 68729570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).