N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide

C36H43FN4O2 — CID 169271729

IUPACN-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NCC56CC7CC(CC(C7)C5)C6)cc4)CC3)cc2F)c1
InChIInChI=1S/C36H43FN4O2/c1-2-43-32-17-30(21-38-22-32)33-8-3-25(16-34(33)37)23-40-9-11-41(12-10-40)31-6-4-29(5-7-31)35(42)39-24-36-18-26-13-27(19-36)15-28(14-26)20-36/h3-8,16-17,21-22,26-28H,2,9-15,18-20,23-24H2,1H3,(H,39,42)
InChIKeyHKVFJKWJTDBAQW-UHFFFAOYSA-N
MW582.76 g/mol
LogP6.55
Rot. Bonds9

About N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide

N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 169271729) has the molecular formula C36H43FN4O2 and a molecular weight of 582.76 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide
PubChem CID169271729
Molecular FormulaC36H43FN4O2
Molecular Weight582.76 g/mol
Exact Mass582.34
IUPAC NameN-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NCC56CC7CC(CC(C7)C5)C6)cc4)CC3)cc2F)c1
InChIInChI=1S/C36H43FN4O2/c1-2-43-32-17-30(21-38-22-32)33-8-3-25(16-34(33)37)23-40-9-11-41(12-10-40)31-6-4-29(5-7-31)35(42)39-24-36-18-26-13-27(19-36)15-28(14-26)20-36/h3-8,16-17,21-22,26-28H,2,9-15,18-20,23-24H2,1H3,(H,39,42)
InChIKeyHKVFJKWJTDBAQW-UHFFFAOYSA-N
XLogP6.55
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.76
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169271645
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272284
N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272126
N-(1-adamantylmethyl)-4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylbenzamide
CID 169272647
4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169270928
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271564
N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271290
4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064521
4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169271817
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 169272431
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271343
N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272117

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide (CID 169271729) is N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide is CCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NCC56CC7CC(CC(C7)C5)C6)cc4)CC3)cc2F)c1.
What is the InChIKey of N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is HKVFJKWJTDBAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN4O2/c1-2-43-32-17-30(21-38-22-32)33-8-3-25(16-34(33)37)23-40-9-11-41(12-10-40)31-6-4-29(5-7-31)35(42)39-24-36-18-26-13-27(19-36)15-28(14-26)20-36/h3-8,16-17,21-22,26-28H,2,9-15,18-20,23-24H2,1H3,(H,39,42).
What are the key properties of N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide?
N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 582.76 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169271729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).