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

C56H62Cl2F6N6O2 — CID 137423909

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.FC(F)(F)CN(CC1CCN(CCOc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/2C28H31ClF3N3O/c2*29-24-11-9-23(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/h2*1-12,15,22,27H,13-14,16-21H2
InChIKeyIKYXPLVEMASYRB-UHFFFAOYSA-N
MW1036.05 g/mol
LogP12.96
Rot. Bonds20

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 137423909) has the molecular formula C56H62Cl2F6N6O2 and a molecular weight of 1036.05 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 CID137423909
Molecular FormulaC56H62Cl2F6N6O2
Molecular Weight1036.05 g/mol
Exact Mass1034.42
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.FC(F)(F)CN(CC1CCN(CCOc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/2C28H31ClF3N3O/c2*29-24-11-9-23(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/h2*1-12,15,22,27H,13-14,16-21H2
InChIKeyIKYXPLVEMASYRB-UHFFFAOYSA-N
XLogP12.96
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.05
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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 137423909) 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.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 IKYXPLVEMASYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H31ClF3N3O/c2*29-24-11-9-23(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/h2*1-12,15,22,27H,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 1036.05 g/mol, XLogP of 12.96, 20 rotatable bonds, 0 hydrogen bond donors, and 8 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 137423909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).