2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine

C26H30Cl2N2O — CID 163493620

IUPAC2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine
SMILESC[C@H](OC1(C)C=CC(Cl)=CN1)C1CCN(Cc2ccccc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C26H30Cl2N2O/c1-19(31-26(2)14-12-23(28)16-29-26)24-13-15-30(17-20-6-4-3-5-7-20)18-25(24)21-8-10-22(27)11-9-21/h3-12,14,16,19,24-25,29H,13,15,17-18H2,1-2H3/t19-,24?,25?,26?/m0/s1
InChIKeyCOTPYTWGKOAZSL-HVJSPCAOSA-N
MW457.45 g/mol
LogP6.31
Rot. Bonds6

About 2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine

2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine (PubChem CID 163493620) has the molecular formula C26H30Cl2N2O and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine.

Molecular Properties

Compound Name2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine
PubChem CID163493620
Molecular FormulaC26H30Cl2N2O
Molecular Weight457.45 g/mol
Exact Mass456.17
IUPAC Name2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine
SMILESC[C@H](OC1(C)C=CC(Cl)=CN1)C1CCN(Cc2ccccc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C26H30Cl2N2O/c1-19(31-26(2)14-12-23(28)16-29-26)24-13-15-30(17-20-6-4-3-5-7-20)18-25(24)21-8-10-22(27)11-9-21/h3-12,14,16,19,24-25,29H,13,15,17-18H2,1-2H3/t19-,24?,25?,26?/m0/s1
InChIKeyCOTPYTWGKOAZSL-HVJSPCAOSA-N
XLogP6.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine?
The IUPAC name of 2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine (CID 163493620) is 2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine.
What is the SMILES notation for 2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine?
The canonical SMILES for 2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine is C[C@H](OC1(C)C=CC(Cl)=CN1)C1CCN(Cc2ccccc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine?
The InChIKey is COTPYTWGKOAZSL-HVJSPCAOSA-N. The full InChI is InChI=1S/C26H30Cl2N2O/c1-19(31-26(2)14-12-23(28)16-29-26)24-13-15-30(17-20-6-4-3-5-7-20)18-25(24)21-8-10-22(27)11-9-21/h3-12,14,16,19,24-25,29H,13,15,17-18H2,1-2H3/t19-,24?,25?,26?/m0/s1.
What are the key properties of 2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine?
2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine has a molecular weight of 457.45 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-chloro-2-methyl-1H-pyridine is sourced from PubChem (CID 163493620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).