2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone

C34H43FN4O2 — CID 174213041

IUPAC2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)C(N)C2CCN(CCc3ccccc3-c3ccccc3)CC2)CC1
InChIInChI=1S/C34H43FN4O2/c1-2-41-32-14-8-13-31(35)30(32)25-38-21-23-39(24-22-38)34(40)33(36)28-16-19-37(20-17-28)18-15-27-11-6-7-12-29(27)26-9-4-3-5-10-26/h3-14,28,33H,2,15-25,36H2,1H3
InChIKeyPGDJEVQFHVVNLC-UHFFFAOYSA-N
MW558.74 g/mol
LogP4.82
Rot. Bonds10

About 2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone

2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone (PubChem CID 174213041) has the molecular formula C34H43FN4O2 and a molecular weight of 558.74 g/mol. Its IUPAC name is 2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone
PubChem CID174213041
Molecular FormulaC34H43FN4O2
Molecular Weight558.74 g/mol
Exact Mass558.34
IUPAC Name2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)C(N)C2CCN(CCc3ccccc3-c3ccccc3)CC2)CC1
InChIInChI=1S/C34H43FN4O2/c1-2-41-32-14-8-13-31(35)30(32)25-38-21-23-39(24-22-38)34(40)33(36)28-16-19-37(20-17-28)18-15-27-11-6-7-12-29(27)26-9-4-3-5-10-26/h3-14,28,33H,2,15-25,36H2,1H3
InChIKeyPGDJEVQFHVVNLC-UHFFFAOYSA-N
XLogP4.82
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.74
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone?
The IUPAC name of 2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone (CID 174213041) is 2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone is CCOc1cccc(F)c1CN1CCN(C(=O)C(N)C2CCN(CCc3ccccc3-c3ccccc3)CC2)CC1.
What is the InChIKey of 2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone?
The InChIKey is PGDJEVQFHVVNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN4O2/c1-2-41-32-14-8-13-31(35)30(32)25-38-21-23-39(24-22-38)34(40)33(36)28-16-19-37(20-17-28)18-15-27-11-6-7-12-29(27)26-9-4-3-5-10-26/h3-14,28,33H,2,15-25,36H2,1H3.
What are the key properties of 2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone?
2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone has a molecular weight of 558.74 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 174213041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).