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

C56H60Cl2F8N6O2 — CID 137423832

IUPACN-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine
SMILESFc1ccccc1OCCN1CCC(CN(CC(F)(F)F)C(c2ccc(Cl)cc2)c2ccccn2)CC1.Fc1ccccc1OCCN1CCC(CN(CC(F)(F)F)C(c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/2C28H30ClF4N3O/c2*29-23-10-8-22(9-11-23)27(25-6-3-4-14-34-25)36(20-28(31,32)33)19-21-12-15-35(16-13-21)17-18-37-26-7-2-1-5-24(26)30/h2*1-11,14,21,27H,12-13,15-20H2
InChIKeyVRGYTAPEFTVAGF-UHFFFAOYSA-N
MW1072.03 g/mol
LogP13.24
Rot. Bonds20

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

N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine (PubChem CID 137423832) has the molecular formula C56H60Cl2F8N6O2 and a molecular weight of 1072.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine
PubChem CID137423832
Molecular FormulaC56H60Cl2F8N6O2
Molecular Weight1072.03 g/mol
Exact Mass1070.40
IUPAC NameN-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine
SMILESFc1ccccc1OCCN1CCC(CN(CC(F)(F)F)C(c2ccc(Cl)cc2)c2ccccn2)CC1.Fc1ccccc1OCCN1CCC(CN(CC(F)(F)F)C(c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/2C28H30ClF4N3O/c2*29-23-10-8-22(9-11-23)27(25-6-3-4-14-34-25)36(20-28(31,32)33)19-21-12-15-35(16-13-21)17-18-37-26-7-2-1-5-24(26)30/h2*1-11,14,21,27H,12-13,15-20H2
InChIKeyVRGYTAPEFTVAGF-UHFFFAOYSA-N
XLogP13.24
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.03
LogP ≤ 513.24
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-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine (CID 137423832) is N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine is Fc1ccccc1OCCN1CCC(CN(CC(F)(F)F)C(c2ccc(Cl)cc2)c2ccccn2)CC1.Fc1ccccc1OCCN1CCC(CN(CC(F)(F)F)C(c2ccc(Cl)cc2)c2ccccn2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine?
The InChIKey is VRGYTAPEFTVAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30ClF4N3O/c2*29-23-10-8-22(9-11-23)27(25-6-3-4-14-34-25)36(20-28(31,32)33)19-21-12-15-35(16-13-21)17-18-37-26-7-2-1-5-24(26)30/h2*1-11,14,21,27H,12-13,15-20H2.
What are the key properties of N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine?
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine has a molecular weight of 1072.03 g/mol, XLogP of 13.24, 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-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 137423832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).