2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine

C26H26ClF3N2O — CID 59438175

IUPAC2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine
SMILESC[C@H](Oc1ccc(C(F)(F)F)cn1)[C@H]1CCN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClF3N2O/c1-18(33-25-12-9-21(15-31-25)26(28,29)30)23-13-14-32(16-19-5-3-2-4-6-19)17-24(23)20-7-10-22(27)11-8-20/h2-12,15,18,23-24H,13-14,16-17H2,1H3/t18-,23+,24+/m0/s1
InChIKeyACZPNTPBNUOSGD-NTUVXCKYSA-N
MW474.95 g/mol
LogP6.83
Rot. Bonds6

About 2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine

2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine (PubChem CID 59438175) has the molecular formula C26H26ClF3N2O and a molecular weight of 474.95 g/mol. Its IUPAC name is 2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine
PubChem CID59438175
Molecular FormulaC26H26ClF3N2O
Molecular Weight474.95 g/mol
Exact Mass474.17
IUPAC Name2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine
SMILESC[C@H](Oc1ccc(C(F)(F)F)cn1)[C@H]1CCN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClF3N2O/c1-18(33-25-12-9-21(15-31-25)26(28,29)30)23-13-14-32(16-19-5-3-2-4-6-19)17-24(23)20-7-10-22(27)11-8-20/h2-12,15,18,23-24H,13-14,16-17H2,1H3/t18-,23+,24+/m0/s1
InChIKeyACZPNTPBNUOSGD-NTUVXCKYSA-N
XLogP6.83
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine (CID 59438175) is 2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine is C[C@H](Oc1ccc(C(F)(F)F)cn1)[C@H]1CCN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is ACZPNTPBNUOSGD-NTUVXCKYSA-N. The full InChI is InChI=1S/C26H26ClF3N2O/c1-18(33-25-12-9-21(15-31-25)26(28,29)30)23-13-14-32(16-19-5-3-2-4-6-19)17-24(23)20-7-10-22(27)11-8-20/h2-12,15,18,23-24H,13-14,16-17H2,1H3/t18-,23+,24+/m0/s1.
What are the key properties of 2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine?
2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 474.95 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 59438175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).