4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide

C28H37FN4O2 — CID 56649649

IUPAC4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide
SMILESCOc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)CC3)c2ccccn2)CC1
InChIInChI=1S/C28H37FN4O2/c1-35-24-7-3-2-6-23(24)32-19-16-31(17-20-32)18-21-33(25-8-4-5-15-30-25)26(34)28-12-9-27(22-29,10-13-28)11-14-28/h2-8,15H,9-14,16-22H2,1H3
InChIKeyWAEVDDXBNJUJNE-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.56
Rot. Bonds8

About 4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide

4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide (PubChem CID 56649649) has the molecular formula C28H37FN4O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is 4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide
PubChem CID56649649
Molecular FormulaC28H37FN4O2
Molecular Weight480.63 g/mol
Exact Mass480.29
IUPAC Name4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide
SMILESCOc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)CC3)c2ccccn2)CC1
InChIInChI=1S/C28H37FN4O2/c1-35-24-7-3-2-6-23(24)32-19-16-31(17-20-32)18-21-33(25-8-4-5-15-30-25)26(34)28-12-9-27(22-29,10-13-28)11-14-28/h2-8,15H,9-14,16-22H2,1H3
InChIKeyWAEVDDXBNJUJNE-UHFFFAOYSA-N
XLogP4.56
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide (CID 56649649) is 4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide is COc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)CC3)c2ccccn2)CC1.
What is the InChIKey of 4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is WAEVDDXBNJUJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O2/c1-35-24-7-3-2-6-23(24)32-19-16-31(17-20-32)18-21-33(25-8-4-5-15-30-25)26(34)28-12-9-27(22-29,10-13-28)11-14-28/h2-8,15H,9-14,16-22H2,1H3.
What are the key properties of 4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide?
4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 56649649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).