4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid

C26H30F2O5S — CID 59442692

IUPAC4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)c1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H30F2O5S/c1-17(2)34(31,32)23-14-20(13-22(28)15-23)26(33-16-18-3-4-18)11-9-25(10-12-26,24(29)30)19-5-7-21(27)8-6-19/h5-8,13-15,17-18H,3-4,9-12,16H2,1-2H3,(H,29,30)
InChIKeyBVZBDDVOUYVNFF-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.37
Rot. Bonds8

About 4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid

4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 59442692) has the molecular formula C26H30F2O5S and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid
PubChem CID59442692
Molecular FormulaC26H30F2O5S
Molecular Weight492.58 g/mol
Exact Mass492.18
IUPAC Name4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)c1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H30F2O5S/c1-17(2)34(31,32)23-14-20(13-22(28)15-23)26(33-16-18-3-4-18)11-9-25(10-12-26,24(29)30)19-5-7-21(27)8-6-19/h5-8,13-15,17-18H,3-4,9-12,16H2,1-2H3,(H,29,30)
InChIKeyBVZBDDVOUYVNFF-UHFFFAOYSA-N
XLogP5.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid (CID 59442692) is 4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid is CC(C)S(=O)(=O)c1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is BVZBDDVOUYVNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2O5S/c1-17(2)34(31,32)23-14-20(13-22(28)15-23)26(33-16-18-3-4-18)11-9-25(10-12-26,24(29)30)19-5-7-21(27)8-6-19/h5-8,13-15,17-18H,3-4,9-12,16H2,1-2H3,(H,29,30).
What are the key properties of 4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid?
4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 492.58 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59442692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).