4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one

C22H22F4N4O2 — CID 161354943

IUPAC4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one
SMILESCC(C)(N)c1cc(-c2ccc(F)cc2)nc(C(O)(CCC(=O)c2cnc[nH]2)C(F)(F)F)c1
InChIInChI=1S/C22H22F4N4O2/c1-20(2,27)14-9-16(13-3-5-15(23)6-4-13)30-19(10-14)21(32,22(24,25)26)8-7-18(31)17-11-28-12-29-17/h3-6,9-12,32H,7-8,27H2,1-2H3,(H,28,29)
InChIKeyMXYFOAVJCANOME-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.22
Rot. Bonds7

About 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one

4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one (PubChem CID 161354943) has the molecular formula C22H22F4N4O2 and a molecular weight of 450.44 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one.

Molecular Properties

Compound Name4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one
PubChem CID161354943
Molecular FormulaC22H22F4N4O2
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC Name4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one
SMILESCC(C)(N)c1cc(-c2ccc(F)cc2)nc(C(O)(CCC(=O)c2cnc[nH]2)C(F)(F)F)c1
InChIInChI=1S/C22H22F4N4O2/c1-20(2,27)14-9-16(13-3-5-15(23)6-4-13)30-19(10-14)21(32,22(24,25)26)8-7-18(31)17-11-28-12-29-17/h3-6,9-12,32H,7-8,27H2,1-2H3,(H,28,29)
InChIKeyMXYFOAVJCANOME-UHFFFAOYSA-N
XLogP4.22
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 14660410
N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide
CID 10120868
N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide
CID 10301936
N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide
CID 14126576
4-[5-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
CID 22713636
4-[2-(3-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
CID 22713641
4-[2-amino-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
CID 22713642
4-[5-methyl-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
CID 22713657
5-(4-(trifluoromethyl)phenyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-imidazole-4-carboxylic acid
CID 58625837
3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid
CID 68274006
3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid
CID 68274018
3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-fluorobenzoic acid
CID 68274019

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one?
The IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one (CID 161354943) is 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one.
What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one?
The canonical SMILES for 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one is CC(C)(N)c1cc(-c2ccc(F)cc2)nc(C(O)(CCC(=O)c2cnc[nH]2)C(F)(F)F)c1.
What is the InChIKey of 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one?
The InChIKey is MXYFOAVJCANOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O2/c1-20(2,27)14-9-16(13-3-5-15(23)6-4-13)30-19(10-14)21(32,22(24,25)26)8-7-18(31)17-11-28-12-29-17/h3-6,9-12,32H,7-8,27H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one?
4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one has a molecular weight of 450.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(1H-imidazol-5-yl)pentan-1-one is sourced from PubChem (CID 161354943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).