N-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide

C21H24F3N5O3 — CID 90320979

IUPACN-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide
SMILESCC(C)C[C@H]1CN(c2ccc(C(F)(F)F)nc2)C(=O)N1CC(=O)Nc1ccc(CO)nc1
InChIInChI=1S/C21H24F3N5O3/c1-13(2)7-17-10-28(16-5-6-18(26-9-16)21(22,23)24)20(32)29(17)11-19(31)27-14-3-4-15(12-30)25-8-14/h3-6,8-9,13,17,30H,7,10-12H2,1-2H3,(H,27,31)/t17-/m0/s1
InChIKeyYJDYGHUKYILAHN-KRWDZBQOSA-N
MW451.45 g/mol
LogP3.28
Rot. Bonds7

About N-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide

N-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide (PubChem CID 90320979) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide
PubChem CID90320979
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC NameN-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide
SMILESCC(C)C[C@H]1CN(c2ccc(C(F)(F)F)nc2)C(=O)N1CC(=O)Nc1ccc(CO)nc1
InChIInChI=1S/C21H24F3N5O3/c1-13(2)7-17-10-28(16-5-6-18(26-9-16)21(22,23)24)20(32)29(17)11-19(31)27-14-3-4-15(12-30)25-8-14/h3-6,8-9,13,17,30H,7,10-12H2,1-2H3,(H,27,31)/t17-/m0/s1
InChIKeyYJDYGHUKYILAHN-KRWDZBQOSA-N
XLogP3.28
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66676492
4-[[2-Fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68545857
1-[6-(Hydroxymethyl)pyridin-3-yl]-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]urea
CID 71237849
1-[[3-Cyclopropyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71238339
1-[[2-(3-Fluorophenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-[6-(hydroxymethyl)pyridin-3-yl]urea
CID 71238424
1-[6-(Hydroxymethyl)pyridin-3-yl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71238428
1-[6-(Hydroxymethyl)pyridin-3-yl]-3-[[2-(3-propan-2-ylphenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71238474
1-(6-(Hydroxymethyl)pyridin-3-yl)-3-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)urea
CID 71238492
1-[5-Fluoro-6-(hydroxymethyl)pyridin-3-yl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71238563
1-[[2-[(E)-3,3-dimethylbut-1-enyl]-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-[6-(hydroxymethyl)pyridin-3-yl]urea
CID 71238601
1-[[1-(3,3-Dimethylbut-1-enyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71238604
1-[[2-[3-(Dimethylamino)phenyl]-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-[6-(hydroxymethyl)pyridin-3-yl]urea
CID 71238616

Frequently Asked Questions

What is the IUPAC name of N-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide?
The IUPAC name of N-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide (CID 90320979) is N-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide.
What is the SMILES notation for N-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide?
The canonical SMILES for N-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide is CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)nc2)C(=O)N1CC(=O)Nc1ccc(CO)nc1.
What is the InChIKey of N-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide?
The InChIKey is YJDYGHUKYILAHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c1-13(2)7-17-10-28(16-5-6-18(26-9-16)21(22,23)24)20(32)29(17)11-19(31)27-14-3-4-15(12-30)25-8-14/h3-6,8-9,13,17,30H,7,10-12H2,1-2H3,(H,27,31)/t17-/m0/s1.
What are the key properties of N-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide?
N-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide has a molecular weight of 451.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(hydroxymethyl)-3-pyridinyl]-2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetamide is sourced from PubChem (CID 90320979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).