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

C28H38Cl3N3 — CID 46230072

IUPAC1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine
SMILESCC(C)(C)CCN1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C28H38Cl3N3/c1-28(2,3)12-13-32-14-16-33(17-15-32)19-21-4-11-27(25-10-7-23(30)18-26(25)31)34(20-21)24-8-5-22(29)6-9-24/h5-10,18,21,27H,4,11-17,19-20H2,1-3H3/t21-,27-/m0/s1
InChIKeyHAXRXMINOCSQGA-IDISGSTGSA-N
MW522.99 g/mol
LogP7.66
Rot. Bonds6

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

1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine (PubChem CID 46230072) has the molecular formula C28H38Cl3N3 and a molecular weight of 522.99 g/mol. Its IUPAC name is 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine.

Molecular Properties

Compound Name1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine
PubChem CID46230072
Molecular FormulaC28H38Cl3N3
Molecular Weight522.99 g/mol
Exact Mass521.21
IUPAC Name1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine
SMILESCC(C)(C)CCN1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C28H38Cl3N3/c1-28(2,3)12-13-32-14-16-33(17-15-32)19-21-4-11-27(25-10-7-23(30)18-26(25)31)34(20-21)24-8-5-22(29)6-9-24/h5-10,18,21,27H,4,11-17,19-20H2,1-3H3/t21-,27-/m0/s1
InChIKeyHAXRXMINOCSQGA-IDISGSTGSA-N
XLogP7.66
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.99
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine?
The IUPAC name of 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine (CID 46230072) is 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine.
What is the SMILES notation for 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine?
The canonical SMILES for 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine is CC(C)(C)CCN1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine?
The InChIKey is HAXRXMINOCSQGA-IDISGSTGSA-N. The full InChI is InChI=1S/C28H38Cl3N3/c1-28(2,3)12-13-32-14-16-33(17-15-32)19-21-4-11-27(25-10-7-23(30)18-26(25)31)34(20-21)24-8-5-22(29)6-9-24/h5-10,18,21,27H,4,11-17,19-20H2,1-3H3/t21-,27-/m0/s1.
What are the key properties of 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine?
1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine has a molecular weight of 522.99 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-(3,3-dimethylbutyl)piperazine is sourced from PubChem (CID 46230072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).