N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

C33H48FN5O2Si — CID 89469164

IUPACN-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESCCCCC1(CC)CCN(c2c(F)cccc2NC(=O)c2nc(-c3ccnc(C)c3)cn2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C33H48FN5O2Si/c1-7-9-14-33(8-2)15-18-38(19-16-33)30-27(34)11-10-12-28(30)37-32(40)31-36-29(26-13-17-35-25(3)22-26)23-39(31)24-41-20-21-42(4,5)6/h10-13,17,22-23H,7-9,14-16,18-21,24H2,1-6H3,(H,37,40)
InChIKeyBRQKSSZPZAIWSR-UHFFFAOYSA-N
MW593.86 g/mol
LogP8.14
Rot. Bonds13

About N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (PubChem CID 89469164) has the molecular formula C33H48FN5O2Si and a molecular weight of 593.86 g/mol. Its IUPAC name is N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
PubChem CID89469164
Molecular FormulaC33H48FN5O2Si
Molecular Weight593.86 g/mol
Exact Mass593.36
IUPAC NameN-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESCCCCC1(CC)CCN(c2c(F)cccc2NC(=O)c2nc(-c3ccnc(C)c3)cn2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C33H48FN5O2Si/c1-7-9-14-33(8-2)15-18-38(19-16-33)30-27(34)11-10-12-28(30)37-32(40)31-36-29(26-13-17-35-25(3)22-26)23-39(31)24-41-20-21-42(4,5)6/h10-13,17,22-23H,7-9,14-16,18-21,24H2,1-6H3,(H,37,40)
InChIKeyBRQKSSZPZAIWSR-UHFFFAOYSA-N
XLogP8.14
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.86
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The IUPAC name of N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (CID 89469164) is N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is CCCCC1(CC)CCN(c2c(F)cccc2NC(=O)c2nc(-c3ccnc(C)c3)cn2COCC[Si](C)(C)C)CC1.
What is the InChIKey of N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The InChIKey is BRQKSSZPZAIWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48FN5O2Si/c1-7-9-14-33(8-2)15-18-38(19-16-33)30-27(34)11-10-12-28(30)37-32(40)31-36-29(26-13-17-35-25(3)22-26)23-39(31)24-41-20-21-42(4,5)6/h10-13,17,22-23H,7-9,14-16,18-21,24H2,1-6H3,(H,37,40).
What are the key properties of N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide has a molecular weight of 593.86 g/mol, XLogP of 8.14, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is sourced from PubChem (CID 89469164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).