2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine

C27H28ClF3N2O2 — CID 121413174

IUPAC2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine
SMILESFC(F)(F)c1ccccc1OCCN1CCC(CO[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/C27H28ClF3N2O2/c28-22-10-8-21(9-11-22)26(24-6-3-4-14-32-24)35-19-20-12-15-33(16-13-20)17-18-34-25-7-2-1-5-23(25)27(29,30)31/h1-11,14,20,26H,12-13,15-19H2/t26-/m0/s1
InChIKeyIHSXPQMECDOCIP-SANMLTNESA-N
MW504.98 g/mol
LogP6.65
Rot. Bonds9

About 2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine

2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine (PubChem CID 121413174) has the molecular formula C27H28ClF3N2O2 and a molecular weight of 504.98 g/mol. Its IUPAC name is 2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine.

Molecular Properties

Compound Name2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine
PubChem CID121413174
Molecular FormulaC27H28ClF3N2O2
Molecular Weight504.98 g/mol
Exact Mass504.18
IUPAC Name2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine
SMILESFC(F)(F)c1ccccc1OCCN1CCC(CO[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/C27H28ClF3N2O2/c28-22-10-8-21(9-11-22)26(24-6-3-4-14-32-24)35-19-20-12-15-33(16-13-20)17-18-34-25-7-2-1-5-23(25)27(29,30)31/h1-11,14,20,26H,12-13,15-19H2/t26-/m0/s1
InChIKeyIHSXPQMECDOCIP-SANMLTNESA-N
XLogP6.65
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.98
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine?
The IUPAC name of 2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine (CID 121413174) is 2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine.
What is the SMILES notation for 2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine?
The canonical SMILES for 2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine is FC(F)(F)c1ccccc1OCCN1CCC(CO[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.
What is the InChIKey of 2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine?
The InChIKey is IHSXPQMECDOCIP-SANMLTNESA-N. The full InChI is InChI=1S/C27H28ClF3N2O2/c28-22-10-8-21(9-11-22)26(24-6-3-4-14-32-24)35-19-20-12-15-33(16-13-20)17-18-34-25-7-2-1-5-23(25)27(29,30)31/h1-11,14,20,26H,12-13,15-19H2/t26-/m0/s1.
What are the key properties of 2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine?
2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine has a molecular weight of 504.98 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine is sourced from PubChem (CID 121413174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).