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

C26H37ClN4O — CID 168678951

IUPAC[(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol
SMILESCC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1CO
InChIInChI=1S/C26H37ClN4O/c1-20(2)16-30-17-24(15-21-6-8-22(27)9-7-21)31(18-25(30)19-32)23-10-13-29(14-11-23)26-5-3-4-12-28-26/h3-9,12,20,23-25,32H,10-11,13-19H2,1-2H3/t24-,25+/m0/s1
InChIKeyPFSBKVROKZPUNB-LOSJGSFVSA-N
MW457.06 g/mol
LogP3.95
Rot. Bonds7

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

[(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol (PubChem CID 168678951) has the molecular formula C26H37ClN4O and a molecular weight of 457.06 g/mol. Its IUPAC name is [(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol
PubChem CID168678951
Molecular FormulaC26H37ClN4O
Molecular Weight457.06 g/mol
Exact Mass456.27
IUPAC Name[(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol
SMILESCC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1CO
InChIInChI=1S/C26H37ClN4O/c1-20(2)16-30-17-24(15-21-6-8-22(27)9-7-21)31(18-25(30)19-32)23-10-13-29(14-11-23)26-5-3-4-12-28-26/h3-9,12,20,23-25,32H,10-11,13-19H2,1-2H3/t24-,25+/m0/s1
InChIKeyPFSBKVROKZPUNB-LOSJGSFVSA-N
XLogP3.95
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.06
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol?
The IUPAC name of [(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol (CID 168678951) is [(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol.
What is the SMILES notation for [(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol?
The canonical SMILES for [(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol is CC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1CO.
What is the InChIKey of [(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol?
The InChIKey is PFSBKVROKZPUNB-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H37ClN4O/c1-20(2)16-30-17-24(15-21-6-8-22(27)9-7-21)31(18-25(30)19-32)23-10-13-29(14-11-23)26-5-3-4-12-28-26/h3-9,12,20,23-25,32H,10-11,13-19H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of [(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol?
[(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol has a molecular weight of 457.06 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol is sourced from PubChem (CID 168678951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).