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

C27H37ClN4 — CID 168679012

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1C1CCCC1
InChIInChI=1S/C27H37ClN4/c1-30-19-25(18-21-9-11-23(28)12-10-21)32(20-26(30)22-6-2-3-7-22)24-13-16-31(17-14-24)27-8-4-5-15-29-27/h4-5,8-12,15,22,24-26H,2-3,6-7,13-14,16-20H2,1H3/t25-,26+/m0/s1
InChIKeyBXQJJJJXRPQHOA-IZZNHLLZSA-N
MW453.07 g/mol
LogP5.12
Rot. Bonds5

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

(2S,5S)-5-[(4-chlorophenyl)methyl]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine (PubChem CID 168679012) has the molecular formula C27H37ClN4 and a molecular weight of 453.07 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
PubChem CID168679012
Molecular FormulaC27H37ClN4
Molecular Weight453.07 g/mol
Exact Mass452.27
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1C1CCCC1
InChIInChI=1S/C27H37ClN4/c1-30-19-25(18-21-9-11-23(28)12-10-21)32(20-26(30)22-6-2-3-7-22)24-13-16-31(17-14-24)27-8-4-5-15-29-27/h4-5,8-12,15,22,24-26H,2-3,6-7,13-14,16-20H2,1H3/t25-,26+/m0/s1
InChIKeyBXQJJJJXRPQHOA-IZZNHLLZSA-N
XLogP5.12
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.07
LogP ≤ 55.12
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]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine (CID 168679012) is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine is CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1C1CCCC1.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The InChIKey is BXQJJJJXRPQHOA-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H37ClN4/c1-30-19-25(18-21-9-11-23(28)12-10-21)32(20-26(30)22-6-2-3-7-22)24-13-16-31(17-14-24)27-8-4-5-15-29-27/h4-5,8-12,15,22,24-26H,2-3,6-7,13-14,16-20H2,1H3/t25-,26+/m0/s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine has a molecular weight of 453.07 g/mol, XLogP of 5.12, 5 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]-2-cyclopentyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine is sourced from PubChem (CID 168679012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).