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

C28H36Cl3N3O — CID 46230071

IUPAC1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C28H36Cl3N3O/c1-28(2,3)17-27(35)33-14-12-32(13-15-33)18-20-4-11-26(24-10-7-22(30)16-25(24)31)34(19-20)23-8-5-21(29)6-9-23/h5-10,16,20,26H,4,11-15,17-19H2,1-3H3/t20-,26-/m0/s1
InChIKeyWHGWQZZKOMMVQS-FNZWTVRRSA-N
MW536.98 g/mol
LogP7.18
Rot. Bonds5

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

1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 46230071) has the molecular formula C28H36Cl3N3O and a molecular weight of 536.98 g/mol. Its IUPAC name is 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID46230071
Molecular FormulaC28H36Cl3N3O
Molecular Weight536.98 g/mol
Exact Mass535.19
IUPAC Name1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C28H36Cl3N3O/c1-28(2,3)17-27(35)33-14-12-32(13-15-33)18-20-4-11-26(24-10-7-22(30)16-25(24)31)34(19-20)23-8-5-21(29)6-9-23/h5-10,16,20,26H,4,11-15,17-19H2,1-3H3/t20-,26-/m0/s1
InChIKeyWHGWQZZKOMMVQS-FNZWTVRRSA-N
XLogP7.18
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.98
LogP ≤ 57.18
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]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 46230071) is 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)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]-3,3-dimethylbutan-1-one?
The InChIKey is WHGWQZZKOMMVQS-FNZWTVRRSA-N. The full InChI is InChI=1S/C28H36Cl3N3O/c1-28(2,3)17-27(35)33-14-12-32(13-15-33)18-20-4-11-26(24-10-7-22(30)16-25(24)31)34(19-20)23-8-5-21(29)6-9-23/h5-10,16,20,26H,4,11-15,17-19H2,1-3H3/t20-,26-/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]-3,3-dimethylbutan-1-one?
1-[4-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 536.98 g/mol, XLogP of 7.18, 5 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]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 46230071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).