N-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide

C25H33FN4O2 — CID 5352126

IUPACN-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
SMILESCOc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2cccc([18F])n2)CC1
InChIInChI=1S/C25H33FN4O2/c1-32-22-11-6-5-10-21(22)29-17-14-28(15-18-29)16-19-30(24-13-7-12-23(26)27-24)25(31)20-8-3-2-4-9-20/h5-7,10-13,20H,2-4,8-9,14-19H2,1H3/i26-1
InChIKeyOKSNXQNJHBOXDU-KPVNRNJOSA-N
MW439.57 g/mol
LogP3.96
Rot. Bonds7

About N-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide

N-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide (PubChem CID 5352126) has the molecular formula C25H33FN4O2 and a molecular weight of 439.57 g/mol. Its IUPAC name is N-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
PubChem CID5352126
Molecular FormulaC25H33FN4O2
Molecular Weight439.57 g/mol
Exact Mass439.26
IUPAC NameN-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
SMILESCOc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2cccc([18F])n2)CC1
InChIInChI=1S/C25H33FN4O2/c1-32-22-11-6-5-10-21(22)29-17-14-28(15-18-29)16-19-30(24-13-7-12-23(26)27-24)25(31)20-8-3-2-4-9-20/h5-7,10-13,20H,2-4,8-9,14-19H2,1H3/i26-1
InChIKeyOKSNXQNJHBOXDU-KPVNRNJOSA-N
XLogP3.96
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide (CID 5352126) is N-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide is COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2cccc([18F])n2)CC1.
What is the InChIKey of N-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is OKSNXQNJHBOXDU-KPVNRNJOSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-32-22-11-6-5-10-21(22)29-17-14-28(15-18-29)16-19-30(24-13-7-12-23(26)27-24)25(31)20-8-3-2-4-9-20/h5-7,10-13,20H,2-4,8-9,14-19H2,1H3/i26-1.
What are the key properties of N-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?
N-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 439.57 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-(18F)fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 5352126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).