[(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone

C23H26ClFN2O2 — CID 174532655

IUPAC[(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
SMILESCc1cc(OCN2C[C@@H](C)N(Cc3ccc(F)cc3)C(=C=O)[C@@H]2C)cc(C)c1Cl
InChIInChI=1S/C23H26ClFN2O2/c1-15-9-21(10-16(2)23(15)24)29-14-26-11-17(3)27(22(13-28)18(26)4)12-19-5-7-20(25)8-6-19/h5-10,17-18H,11-12,14H2,1-4H3/t17-,18+/m1/s1
InChIKeyCQMAKMYEZGEEPJ-MSOLQXFVSA-N
MW416.92 g/mol
LogP4.74
Rot. Bonds5

About [(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone

[(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone (PubChem CID 174532655) has the molecular formula C23H26ClFN2O2 and a molecular weight of 416.92 g/mol. Its IUPAC name is [(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone.

Molecular Properties

Compound Name[(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
PubChem CID174532655
Molecular FormulaC23H26ClFN2O2
Molecular Weight416.92 g/mol
Exact Mass416.17
IUPAC Name[(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
SMILESCc1cc(OCN2C[C@@H](C)N(Cc3ccc(F)cc3)C(=C=O)[C@@H]2C)cc(C)c1Cl
InChIInChI=1S/C23H26ClFN2O2/c1-15-9-21(10-16(2)23(15)24)29-14-26-11-17(3)27(22(13-28)18(26)4)12-19-5-7-20(25)8-6-19/h5-10,17-18H,11-12,14H2,1-4H3/t17-,18+/m1/s1
InChIKeyCQMAKMYEZGEEPJ-MSOLQXFVSA-N
XLogP4.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The IUPAC name of [(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone (CID 174532655) is [(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone.
What is the SMILES notation for [(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The canonical SMILES for [(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone is Cc1cc(OCN2C[C@@H](C)N(Cc3ccc(F)cc3)C(=C=O)[C@@H]2C)cc(C)c1Cl.
What is the InChIKey of [(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The InChIKey is CQMAKMYEZGEEPJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H26ClFN2O2/c1-15-9-21(10-16(2)23(15)24)29-14-26-11-17(3)27(22(13-28)18(26)4)12-19-5-7-20(25)8-6-19/h5-10,17-18H,11-12,14H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of [(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
[(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone has a molecular weight of 416.92 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone is sourced from PubChem (CID 174532655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).