4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid

C26H28F2O5S — CID 59442624

IUPAC4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(F)cc2)CCC(OCC2CC2)(c2cc(F)cc(S(=O)(=O)C3CC3)c2)CC1
InChIInChI=1S/C26H28F2O5S/c27-20-5-3-18(4-6-20)25(24(29)30)9-11-26(12-10-25,33-16-17-1-2-17)19-13-21(28)15-23(14-19)34(31,32)22-7-8-22/h3-6,13-15,17,22H,1-2,7-12,16H2,(H,29,30)
InChIKeyOFBLLKVLKKXERS-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.12
Rot. Bonds8

About 4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid

4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 59442624) has the molecular formula C26H28F2O5S and a molecular weight of 490.57 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
PubChem CID59442624
Molecular FormulaC26H28F2O5S
Molecular Weight490.57 g/mol
Exact Mass490.16
IUPAC Name4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(F)cc2)CCC(OCC2CC2)(c2cc(F)cc(S(=O)(=O)C3CC3)c2)CC1
InChIInChI=1S/C26H28F2O5S/c27-20-5-3-18(4-6-20)25(24(29)30)9-11-26(12-10-25,33-16-17-1-2-17)19-13-21(28)15-23(14-19)34(31,32)22-7-8-22/h3-6,13-15,17,22H,1-2,7-12,16H2,(H,29,30)
InChIKeyOFBLLKVLKKXERS-UHFFFAOYSA-N
XLogP5.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 59442579
4-(Cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 59442589
4-(Cyclopropylmethoxy)-4-(3-fluoro-2-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid
CID 59442590
4-(3-Tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 59442626
4-(Cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid
CID 59442628
4-(3-Tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 59442630
4-(Cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 59442635
4-(Cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 59442680
4-(Cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 59442692
4-(Cyclopropylmethoxy)-4-[3-fluoro-5-(2-methylpropylsulfonyl)phenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 68475781
4-(Cyclopropylmethoxy)-4-[3-fluoro-4-methyl-5-(2-methylpropylsulfonyl)phenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 68483780
4-(Cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 68484759

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (CID 59442624) is 4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is O=C(O)C1(c2ccc(F)cc2)CCC(OCC2CC2)(c2cc(F)cc(S(=O)(=O)C3CC3)c2)CC1.
What is the InChIKey of 4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is OFBLLKVLKKXERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2O5S/c27-20-5-3-18(4-6-20)25(24(29)30)9-11-26(12-10-25,33-16-17-1-2-17)19-13-21(28)15-23(14-19)34(31,32)22-7-8-22/h3-6,13-15,17,22H,1-2,7-12,16H2,(H,29,30).
What are the key properties of 4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 490.57 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59442624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).