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

C26H37ClN4 — CID 168679001

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
SMILESCC(C)C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIInChI=1S/C26H37ClN4/c1-20(2)16-24-19-31(23-11-14-30(15-12-23)26-6-4-5-13-28-26)25(18-29(24)3)17-21-7-9-22(27)10-8-21/h4-10,13,20,23-25H,11-12,14-19H2,1-3H3/t24-,25-/m0/s1
InChIKeyDLKOYFICKLBEHK-DQEYMECFSA-N
MW441.06 g/mol
LogP4.98
Rot. Bonds6

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

(2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine (PubChem CID 168679001) has the molecular formula C26H37ClN4 and a molecular weight of 441.06 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
PubChem CID168679001
Molecular FormulaC26H37ClN4
Molecular Weight441.06 g/mol
Exact Mass440.27
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
SMILESCC(C)C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIInChI=1S/C26H37ClN4/c1-20(2)16-24-19-31(23-11-14-30(15-12-23)26-6-4-5-13-28-26)25(18-29(24)3)17-21-7-9-22(27)10-8-21/h4-10,13,20,23-25H,11-12,14-19H2,1-3H3/t24-,25-/m0/s1
InChIKeyDLKOYFICKLBEHK-DQEYMECFSA-N
XLogP4.98
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.06
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine (CID 168679001) is (2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine is CC(C)C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The InChIKey is DLKOYFICKLBEHK-DQEYMECFSA-N. The full InChI is InChI=1S/C26H37ClN4/c1-20(2)16-24-19-31(23-11-14-30(15-12-23)26-6-4-5-13-28-26)25(18-29(24)3)17-21-7-9-22(27)10-8-21/h4-10,13,20,23-25H,11-12,14-19H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
(2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine has a molecular weight of 441.06 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-2-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine is sourced from PubChem (CID 168679001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).