(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine

C24H33ClN4O — CID 168679046

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
SMILESCOC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIInChI=1S/C24H33ClN4O/c1-27-16-22(15-19-6-8-20(25)9-7-19)29(17-23(27)18-30-2)21-10-13-28(14-11-21)24-5-3-4-12-26-24/h3-9,12,21-23H,10-11,13-18H2,1-2H3/t22-,23+/m0/s1
InChIKeyWGJREHNKMCGDII-XZOQPEGZSA-N
MW429.01 g/mol
LogP3.58
Rot. Bonds6

About (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine

(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine (PubChem CID 168679046) has the molecular formula C24H33ClN4O and a molecular weight of 429.01 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
PubChem CID168679046
Molecular FormulaC24H33ClN4O
Molecular Weight429.01 g/mol
Exact Mass428.23
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
SMILESCOC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIInChI=1S/C24H33ClN4O/c1-27-16-22(15-19-6-8-20(25)9-7-19)29(17-23(27)18-30-2)21-10-13-28(14-11-21)24-5-3-4-12-26-24/h3-9,12,21-23H,10-11,13-18H2,1-2H3/t22-,23+/m0/s1
InChIKeyWGJREHNKMCGDII-XZOQPEGZSA-N
XLogP3.58
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine (CID 168679046) is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine is COC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The InChIKey is WGJREHNKMCGDII-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H33ClN4O/c1-27-16-22(15-19-6-8-20(25)9-7-19)29(17-23(27)18-30-2)21-10-13-28(14-11-21)24-5-3-4-12-26-24/h3-9,12,21-23H,10-11,13-18H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine has a molecular weight of 429.01 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine is sourced from PubChem (CID 168679046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).