2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate

C24H37F7O4S — CID 157186887

IUPAC2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate
SMILESCc1ccc(C2CCC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)CC2)s1.O.O.O
InChIInChI=1S/C24H31F7OS.3H2O/c1-12-2-7-21(33-12)14-5-3-13(4-6-14)15-8-17(25)22(18(26)9-15)24(30,31)32-16-10-19(27)23(29)20(28)11-16;;;/h2,7,13-20,22-23H,3-6,8-11H2,1H3;3*1H2
InChIKeyDGKUEAFIEIOBHD-UHFFFAOYSA-N
MW554.61 g/mol
LogP5.34
Rot. Bonds5

About 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate

2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate (PubChem CID 157186887) has the molecular formula C24H37F7O4S and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate.

Molecular Properties

Compound Name2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate
PubChem CID157186887
Molecular FormulaC24H37F7O4S
Molecular Weight554.61 g/mol
Exact Mass554.23
IUPAC Name2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate
SMILESCc1ccc(C2CCC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)CC2)s1.O.O.O
InChIInChI=1S/C24H31F7OS.3H2O/c1-12-2-7-21(33-12)14-5-3-13(4-6-14)15-8-17(25)22(18(26)9-15)24(30,31)32-16-10-19(27)23(29)20(28)11-16;;;/h2,7,13-20,22-23H,3-6,8-11H2,1H3;3*1H2
InChIKeyDGKUEAFIEIOBHD-UHFFFAOYSA-N
XLogP5.34
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate?
The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate (CID 157186887) is 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate.
What is the SMILES notation for 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate?
The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate is Cc1ccc(C2CCC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)CC2)s1.O.O.O.
What is the InChIKey of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate?
The InChIKey is DGKUEAFIEIOBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F7OS.3H2O/c1-12-2-7-21(33-12)14-5-3-13(4-6-14)15-8-17(25)22(18(26)9-15)24(30,31)32-16-10-19(27)23(29)20(28)11-16;;;/h2,7,13-20,22-23H,3-6,8-11H2,1H3;3*1H2.
What are the key properties of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate?
2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate has a molecular weight of 554.61 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate is sourced from PubChem (CID 157186887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).