1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone

C28H27F3N2O4 — CID 39347514

IUPAC1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone
SMILESCOc1ccc(C2=NN(C(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)[C@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C28H27F3N2O4/c1-26(2,20-7-5-4-6-8-20)21-11-15-23(16-12-21)37-18-25(34)33-27(35,28(29,30)31)17-24(32-33)19-9-13-22(36-3)14-10-19/h4-16,35H,17-18H2,1-3H3/t27-/m1/s1
InChIKeyVOKMTMBTDIKIJW-HHHXNRCGSA-N
MW512.53 g/mol
LogP5.29
Rot. Bonds7

About 1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone

1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone (PubChem CID 39347514) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone
PubChem CID39347514
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Name1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone
SMILESCOc1ccc(C2=NN(C(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)[C@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C28H27F3N2O4/c1-26(2,20-7-5-4-6-8-20)21-11-15-23(16-12-21)37-18-25(34)33-27(35,28(29,30)31)17-24(32-33)19-9-13-22(36-3)14-10-19/h4-16,35H,17-18H2,1-3H3/t27-/m1/s1
InChIKeyVOKMTMBTDIKIJW-HHHXNRCGSA-N
XLogP5.29
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone?
The IUPAC name of 1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone (CID 39347514) is 1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone.
What is the SMILES notation for 1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone?
The canonical SMILES for 1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone is COc1ccc(C2=NN(C(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)[C@](O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone?
The InChIKey is VOKMTMBTDIKIJW-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c1-26(2,20-7-5-4-6-8-20)21-11-15-23(16-12-21)37-18-25(34)33-27(35,28(29,30)31)17-24(32-33)19-9-13-22(36-3)14-10-19/h4-16,35H,17-18H2,1-3H3/t27-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone?
1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone has a molecular weight of 512.53 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone is sourced from PubChem (CID 39347514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).