N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine

C28H31ClF3N3O — CID 121413256

IUPACN-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine
SMILESFC(F)(F)CN(CC1CCN(CCOc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C28H31ClF3N3O/c29-24-11-9-23(10-12-24)27(26-8-4-5-15-33-26)35(21-28(30,31)32)20-22-13-16-34(17-14-22)18-19-36-25-6-2-1-3-7-25/h1-12,15,22,27H,13-14,16-21H2
InChIKeyZADCJXAZJMBEPI-UHFFFAOYSA-N
MW518.02 g/mol
LogP6.48
Rot. Bonds10

About N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine

N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine (PubChem CID 121413256) has the molecular formula C28H31ClF3N3O and a molecular weight of 518.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine
PubChem CID121413256
Molecular FormulaC28H31ClF3N3O
Molecular Weight518.02 g/mol
Exact Mass517.21
IUPAC NameN-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine
SMILESFC(F)(F)CN(CC1CCN(CCOc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C28H31ClF3N3O/c29-24-11-9-23(10-12-24)27(26-8-4-5-15-33-26)35(21-28(30,31)32)20-22-13-16-34(17-14-22)18-19-36-25-6-2-1-3-7-25/h1-12,15,22,27H,13-14,16-21H2
InChIKeyZADCJXAZJMBEPI-UHFFFAOYSA-N
XLogP6.48
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.02
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine (CID 121413256) is N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine is FC(F)(F)CN(CC1CCN(CCOc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine?
The InChIKey is ZADCJXAZJMBEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N3O/c29-24-11-9-23(10-12-24)27(26-8-4-5-15-33-26)35(21-28(30,31)32)20-22-13-16-34(17-14-22)18-19-36-25-6-2-1-3-7-25/h1-12,15,22,27H,13-14,16-21H2.
What are the key properties of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine?
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine has a molecular weight of 518.02 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 121413256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).