3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine

C24H22ClF3N2O — CID 56665875

IUPAC3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine
SMILESFC(F)(F)c1ccc(C(c2cccnc2)N2CCC(Oc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C24H22ClF3N2O/c25-20-4-1-5-22(15-20)31-21-10-13-30(14-11-21)23(18-3-2-12-29-16-18)17-6-8-19(9-7-17)24(26,27)28/h1-9,12,15-16,21,23H,10-11,13-14H2
InChIKeyIKQCMZKZSSCULQ-UHFFFAOYSA-N
MW446.90 g/mol
LogP6.39
Rot. Bonds5

About 3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine

3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine (PubChem CID 56665875) has the molecular formula C24H22ClF3N2O and a molecular weight of 446.90 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine.

Molecular Properties

Compound Name3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine
PubChem CID56665875
Molecular FormulaC24H22ClF3N2O
Molecular Weight446.90 g/mol
Exact Mass446.14
IUPAC Name3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine
SMILESFC(F)(F)c1ccc(C(c2cccnc2)N2CCC(Oc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C24H22ClF3N2O/c25-20-4-1-5-22(15-20)31-21-10-13-30(14-11-21)23(18-3-2-12-29-16-18)17-6-8-19(9-7-17)24(26,27)28/h1-9,12,15-16,21,23H,10-11,13-14H2
InChIKeyIKQCMZKZSSCULQ-UHFFFAOYSA-N
XLogP6.39
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.90
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine?
The IUPAC name of 3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine (CID 56665875) is 3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine.
What is the SMILES notation for 3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine?
The canonical SMILES for 3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine is FC(F)(F)c1ccc(C(c2cccnc2)N2CCC(Oc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine?
The InChIKey is IKQCMZKZSSCULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O/c25-20-4-1-5-22(15-20)31-21-10-13-30(14-11-21)23(18-3-2-12-29-16-18)17-6-8-19(9-7-17)24(26,27)28/h1-9,12,15-16,21,23H,10-11,13-14H2.
What are the key properties of 3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine?
3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine has a molecular weight of 446.90 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine is sourced from PubChem (CID 56665875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).