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

C27H39ClN4O — CID 168679044

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
SMILESCOC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1CC(C)C
InChIInChI=1S/C27H39ClN4O/c1-21(2)17-31-18-25(16-22-7-9-23(28)10-8-22)32(19-26(31)20-33-3)24-11-14-30(15-12-24)27-6-4-5-13-29-27/h4-10,13,21,24-26H,11-12,14-20H2,1-3H3/t25-,26+/m0/s1
InChIKeyPGHLYOXXAXEGCX-IZZNHLLZSA-N
MW471.09 g/mol
LogP4.60
Rot. Bonds8

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

(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine (PubChem CID 168679044) has the molecular formula C27H39ClN4O and a molecular weight of 471.09 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
PubChem CID168679044
Molecular FormulaC27H39ClN4O
Molecular Weight471.09 g/mol
Exact Mass470.28
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
SMILESCOC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1CC(C)C
InChIInChI=1S/C27H39ClN4O/c1-21(2)17-31-18-25(16-22-7-9-23(28)10-8-22)32(19-26(31)20-33-3)24-11-14-30(15-12-24)27-6-4-5-13-29-27/h4-10,13,21,24-26H,11-12,14-20H2,1-3H3/t25-,26+/m0/s1
InChIKeyPGHLYOXXAXEGCX-IZZNHLLZSA-N
XLogP4.60
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.09
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine (CID 168679044) is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine is COC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1CC(C)C.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The InChIKey is PGHLYOXXAXEGCX-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H39ClN4O/c1-21(2)17-31-18-25(16-22-7-9-23(28)10-8-22)32(19-26(31)20-33-3)24-11-14-30(15-12-24)27-6-4-5-13-29-27/h4-10,13,21,24-26H,11-12,14-20H2,1-3H3/t25-,26+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine has a molecular weight of 471.09 g/mol, XLogP of 4.60, 8 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-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine is sourced from PubChem (CID 168679044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).