5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C21H20F7N5O3 — CID 171574184

IUPAC5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCc1[nH]nc(C(F)(F)F)c1NC(=O)c1cc(F)c(-c2cn(C)c([C@@H](C)O)n2)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C21H20F7N5O3/c1-8-16(17(32-31-8)21(26,27)28)30-19(35)12-5-13(22)11(6-15(12)36-10(3)20(23,24)25)14-7-33(4)18(29-14)9(2)34/h5-7,9-10,34H,1-4H3,(H,30,35)(H,31,32)/t9-,10+/m1/s1
InChIKeyWWALLBKRYSRYNQ-ZJUUUORDSA-N
MW523.41 g/mol
LogP4.91
Rot. Bonds6

About 5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 171574184) has the molecular formula C21H20F7N5O3 and a molecular weight of 523.41 g/mol. Its IUPAC name is 5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID171574184
Molecular FormulaC21H20F7N5O3
Molecular Weight523.41 g/mol
Exact Mass523.15
IUPAC Name5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCc1[nH]nc(C(F)(F)F)c1NC(=O)c1cc(F)c(-c2cn(C)c([C@@H](C)O)n2)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C21H20F7N5O3/c1-8-16(17(32-31-8)21(26,27)28)30-19(35)12-5-13(22)11(6-15(12)36-10(3)20(23,24)25)14-7-33(4)18(29-14)9(2)34/h5-7,9-10,34H,1-4H3,(H,30,35)(H,31,32)/t9-,10+/m1/s1
InChIKeyWWALLBKRYSRYNQ-ZJUUUORDSA-N
XLogP4.91
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.41
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 171574184) is 5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for 5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is Cc1[nH]nc(C(F)(F)F)c1NC(=O)c1cc(F)c(-c2cn(C)c([C@@H](C)O)n2)cc1O[C@@H](C)C(F)(F)F.
What is the InChIKey of 5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is WWALLBKRYSRYNQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C21H20F7N5O3/c1-8-16(17(32-31-8)21(26,27)28)30-19(35)12-5-13(22)11(6-15(12)36-10(3)20(23,24)25)14-7-33(4)18(29-14)9(2)34/h5-7,9-10,34H,1-4H3,(H,30,35)(H,31,32)/t9-,10+/m1/s1.
What are the key properties of 5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 523.41 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[2-[(1R)-1-hydroxyethyl]-1-methylimidazol-4-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 171574184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).