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

C27H32F2O5S — CID 59442635

IUPAC4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCc1c(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C27H32F2O5S/c1-17(2)35(32,33)24-15-21(14-23(29)18(24)3)27(34-16-19-4-5-19)12-10-26(11-13-27,25(30)31)20-6-8-22(28)9-7-20/h6-9,14-15,17,19H,4-5,10-13,16H2,1-3H3,(H,30,31)
InChIKeyOBVHKXAEBFTDMW-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.67
Rot. Bonds8

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

4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 59442635) has the molecular formula C27H32F2O5S and a molecular weight of 506.61 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
PubChem CID59442635
Molecular FormulaC27H32F2O5S
Molecular Weight506.61 g/mol
Exact Mass506.19
IUPAC Name4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCc1c(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C27H32F2O5S/c1-17(2)35(32,33)24-15-21(14-23(29)18(24)3)27(34-16-19-4-5-19)12-10-26(11-13-27,25(30)31)20-6-8-22(28)9-7-20/h6-9,14-15,17,19H,4-5,10-13,16H2,1-3H3,(H,30,31)
InChIKeyOBVHKXAEBFTDMW-UHFFFAOYSA-N
XLogP5.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (CID 59442635) is 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is Cc1c(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)cc1S(=O)(=O)C(C)C.
What is the InChIKey of 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is OBVHKXAEBFTDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2O5S/c1-17(2)35(32,33)24-15-21(14-23(29)18(24)3)27(34-16-19-4-5-19)12-10-26(11-13-27,25(30)31)20-6-8-22(28)9-7-20/h6-9,14-15,17,19H,4-5,10-13,16H2,1-3H3,(H,30,31).
What are the key properties of 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 506.61 g/mol, XLogP of 5.67, 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-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59442635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).