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

C27H34Cl3N3O2 — CID 46230014

IUPACtert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C27H34Cl3N3O2/c1-27(2,3)35-26(34)32-14-12-31(13-15-32)17-19-4-11-25(23-10-7-21(29)16-24(23)30)33(18-19)22-8-5-20(28)6-9-22/h5-10,16,19,25H,4,11-15,17-18H2,1-3H3/t19-,25-/m0/s1
InChIKeyLAYRJSCDMHXVHX-DFBJGRDBSA-N
MW538.95 g/mol
LogP7.16
Rot. Bonds4

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

tert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 46230014) has the molecular formula C27H34Cl3N3O2 and a molecular weight of 538.95 g/mol. Its IUPAC name is tert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate
PubChem CID46230014
Molecular FormulaC27H34Cl3N3O2
Molecular Weight538.95 g/mol
Exact Mass537.17
IUPAC Nametert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C27H34Cl3N3O2/c1-27(2,3)35-26(34)32-14-12-31(13-15-32)17-19-4-11-25(23-10-7-21(29)16-24(23)30)33(18-19)22-8-5-20(28)6-9-22/h5-10,16,19,25H,4,11-15,17-18H2,1-3H3/t19-,25-/m0/s1
InChIKeyLAYRJSCDMHXVHX-DFBJGRDBSA-N
XLogP7.16
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.95
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate (CID 46230014) is tert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of tert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is LAYRJSCDMHXVHX-DFBJGRDBSA-N. The full InChI is InChI=1S/C27H34Cl3N3O2/c1-27(2,3)35-26(34)32-14-12-31(13-15-32)17-19-4-11-25(23-10-7-21(29)16-24(23)30)33(18-19)22-8-5-20(28)6-9-22/h5-10,16,19,25H,4,11-15,17-18H2,1-3H3/t19-,25-/m0/s1.
What are the key properties of tert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 538.95 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 46230014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).