1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine

C27H31ClFN3O — CID 121412889

IUPAC1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine
SMILESCN(CC1CCN(CCOc2ccccc2F)CC1)C(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C27H31ClFN3O/c1-31(27(25-7-4-5-15-30-25)22-9-11-23(28)12-10-22)20-21-13-16-32(17-14-21)18-19-33-26-8-3-2-6-24(26)29/h2-12,15,21,27H,13-14,16-20H2,1H3
InChIKeyVEYAYVOBXSQKIA-UHFFFAOYSA-N
MW468.02 g/mol
LogP5.69
Rot. Bonds9

About 1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine

1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine (PubChem CID 121412889) has the molecular formula C27H31ClFN3O and a molecular weight of 468.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine
PubChem CID121412889
Molecular FormulaC27H31ClFN3O
Molecular Weight468.02 g/mol
Exact Mass467.21
IUPAC Name1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine
SMILESCN(CC1CCN(CCOc2ccccc2F)CC1)C(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C27H31ClFN3O/c1-31(27(25-7-4-5-15-30-25)22-9-11-23(28)12-10-22)20-21-13-16-32(17-14-21)18-19-33-26-8-3-2-6-24(26)29/h2-12,15,21,27H,13-14,16-20H2,1H3
InChIKeyVEYAYVOBXSQKIA-UHFFFAOYSA-N
XLogP5.69
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine?
The IUPAC name of 1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine (CID 121412889) is 1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine is CN(CC1CCN(CCOc2ccccc2F)CC1)C(c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine?
The InChIKey is VEYAYVOBXSQKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O/c1-31(27(25-7-4-5-15-30-25)22-9-11-23(28)12-10-22)20-21-13-16-32(17-14-21)18-19-33-26-8-3-2-6-24(26)29/h2-12,15,21,27H,13-14,16-20H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine?
1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine has a molecular weight of 468.02 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine is sourced from PubChem (CID 121412889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).