5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C25H25F3O4S — CID 78003561

IUPAC5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCc1ccc(C2C(O)C(O)C(O)C(CO)C2(F)F)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H25F3O4S/c1-13-2-3-15(21-23(31)24(32)22(30)19(12-29)25(21,27)28)10-16(13)11-18-8-9-20(33-18)14-4-6-17(26)7-5-14/h2-10,19,21-24,29-32H,11-12H2,1H3
InChIKeySIGKBCRDJRZPQT-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.88
Rot. Bonds5

About 5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 78003561) has the molecular formula C25H25F3O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is 5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID78003561
Molecular FormulaC25H25F3O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCc1ccc(C2C(O)C(O)C(O)C(CO)C2(F)F)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H25F3O4S/c1-13-2-3-15(21-23(31)24(32)22(30)19(12-29)25(21,27)28)10-16(13)11-18-8-9-20(33-18)14-4-6-17(26)7-5-14/h2-10,19,21-24,29-32H,11-12H2,1H3
InChIKeySIGKBCRDJRZPQT-UHFFFAOYSA-N
XLogP3.88
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of 5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 78003561) is 5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for 5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for 5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is Cc1ccc(C2C(O)C(O)C(O)C(CO)C2(F)F)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is SIGKBCRDJRZPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O4S/c1-13-2-3-15(21-23(31)24(32)22(30)19(12-29)25(21,27)28)10-16(13)11-18-8-9-20(33-18)14-4-6-17(26)7-5-14/h2-10,19,21-24,29-32H,11-12H2,1H3.
What are the key properties of 5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 478.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 78003561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).