1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone

C24H28Cl3N3O — CID 46230070

IUPAC1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C24H28Cl3N3O/c1-17(31)29-12-10-28(11-13-29)15-18-2-9-24(22-8-5-20(26)14-23(22)27)30(16-18)21-6-3-19(25)4-7-21/h3-8,14,18,24H,2,9-13,15-16H2,1H3/t18-,24-/m0/s1
InChIKeyMFXAMPGHPZUHRQ-UUOWRZLLSA-N
MW480.87 g/mol
LogP5.77
Rot. Bonds4

About 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 46230070) has the molecular formula C24H28Cl3N3O and a molecular weight of 480.87 g/mol. Its IUPAC name is 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone
PubChem CID46230070
Molecular FormulaC24H28Cl3N3O
Molecular Weight480.87 g/mol
Exact Mass479.13
IUPAC Name1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C24H28Cl3N3O/c1-17(31)29-12-10-28(11-13-29)15-18-2-9-24(22-8-5-20(26)14-23(22)27)30(16-18)21-6-3-19(25)4-7-21/h3-8,14,18,24H,2,9-13,15-16H2,1H3/t18-,24-/m0/s1
InChIKeyMFXAMPGHPZUHRQ-UUOWRZLLSA-N
XLogP5.77
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.87
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone (CID 46230070) is 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is MFXAMPGHPZUHRQ-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H28Cl3N3O/c1-17(31)29-12-10-28(11-13-29)15-18-2-9-24(22-8-5-20(26)14-23(22)27)30(16-18)21-6-3-19(25)4-7-21/h3-8,14,18,24H,2,9-13,15-16H2,1H3/t18-,24-/m0/s1.
What are the key properties of 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 480.87 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46230070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).