1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol

C27H33F3N2O4 — CID 162645584

IUPAC1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1-c1ccc(-c2cc(C(C)(C)C)nn2C[C@H]2CCCO2)o1
InChIInChI=1S/C27H33F3N2O4/c1-25(2,3)24-14-20(32(31-24)15-18-7-6-12-34-18)23-11-10-22(36-23)19-13-17(27(28,29)30)8-9-21(19)35-16-26(4,5)33/h8-11,13-14,18,33H,6-7,12,15-16H2,1-5H3/t18-/m1/s1
InChIKeyXZZDYSKSIPVEAE-GOSISDBHSA-N
MW506.57 g/mol
LogP6.46
Rot. Bonds7

About 1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol

1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol (PubChem CID 162645584) has the molecular formula C27H33F3N2O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
PubChem CID162645584
Molecular FormulaC27H33F3N2O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1-c1ccc(-c2cc(C(C)(C)C)nn2C[C@H]2CCCO2)o1
InChIInChI=1S/C27H33F3N2O4/c1-25(2,3)24-14-20(32(31-24)15-18-7-6-12-34-18)23-11-10-22(36-23)19-13-17(27(28,29)30)8-9-21(19)35-16-26(4,5)33/h8-11,13-14,18,33H,6-7,12,15-16H2,1-5H3/t18-/m1/s1
InChIKeyXZZDYSKSIPVEAE-GOSISDBHSA-N
XLogP6.46
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol (CID 162645584) is 1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is CC(C)(O)COc1ccc(C(F)(F)F)cc1-c1ccc(-c2cc(C(C)(C)C)nn2C[C@H]2CCCO2)o1.
What is the InChIKey of 1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
The InChIKey is XZZDYSKSIPVEAE-GOSISDBHSA-N. The full InChI is InChI=1S/C27H33F3N2O4/c1-25(2,3)24-14-20(32(31-24)15-18-7-6-12-34-18)23-11-10-22(36-23)19-13-17(27(28,29)30)8-9-21(19)35-16-26(4,5)33/h8-11,13-14,18,33H,6-7,12,15-16H2,1-5H3/t18-/m1/s1.
What are the key properties of 1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol has a molecular weight of 506.57 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 162645584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).