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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride

C53H57ClF8N10O8 — CID 161354942

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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride

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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride (PubChem CID 161354942) has the molecular formula C53H57ClF8N10O8 and a molecular weight of 1149.54 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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride
• PubChem CID: 161354942
• Molecular Formula: C53H57ClF8N10O8
• Molecular Weight: 1149.54 g/mol
• Exact Mass: 1148.39
• IUPAC Name: 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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(O)(CCC(=O)c2cnc[nH]2)C(F)(F)F)c1.CC(C)(N)c1cc(-c2ccc(F)cc2)nc(C(O)(CCC(=O)c2cnc[nH]2)C(F)(F)F)c1.Cl.O=C(O)c1cnc[nH]1
• InChI: InChI=1S/C27H30F4N4O4.C22H22F4N4O2.C4H4N2O2.ClH/c1-24(2,3)39-23(37)35-25(4,5)17-12-19(16-6-8-18(28)9-7-16)34-22(13-17)26(38,27(29,30)31)11-10-21(36)20-14-32-15-33-20;1-20(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;7-4(8)3-1-5-2-6-3;/h6-9,12-15,38H,10-11H2,1-5H3,(H,32,33)(H,35,37);3-6,9-12,32H,7-8,27H2,1-2H3,(H,28,29);1-2H,(H,5,6)(H,7,8);1H
• InChIKey: APAPZTFMIBYGLD-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 288.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1149.54
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride?

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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride (CID 161354942) 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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride.

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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride?

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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(O)(CCC(=O)c2cnc[nH]2)C(F)(F)F)c1.CC(C)(N)c1cc(-c2ccc(F)cc2)nc(C(O)(CCC(=O)c2cnc[nH]2)C(F)(F)F)c1.Cl.O=C(O)c1cnc[nH]1.

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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride?

The InChIKey is APAPZTFMIBYGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4O4.C22H22F4N4O2.C4H4N2O2.ClH/c1-24(2,3)39-23(37)35-25(4,5)17-12-19(16-6-8-18(28)9-7-16)34-22(13-17)26(38,27(29,30)31)11-10-21(36)20-14-32-15-33-20;1-20(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;7-4(8)3-1-5-2-6-3;/h6-9,12-15,38H,10-11H2,1-5H3,(H,32,33)(H,35,37);3-6,9-12,32H,7-8,27H2,1-2H3,(H,28,29);1-2H,(H,5,6)(H,7,8);1H.

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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride?

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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride has a molecular weight of 1149.54 g/mol, XLogP of 10.53, 16 rotatable bonds, 8 hydrogen bond donors, and 13 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;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;1H-imidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 161354942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).