1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene

C29H29F5O4S — CID 118220718

IUPAC1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene
SMILESCCC(OCc1c(F)cccc1F)(c1ccc(C2(S(=O)(=O)c3ccc(OC)cc3)CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C29H29F5O4S/c1-3-28(29(32,33)34,38-19-24-25(30)7-6-8-26(24)31)21-11-9-20(10-12-21)27(17-4-5-18-27)39(35,36)23-15-13-22(37-2)14-16-23/h6-16H,3-5,17-19H2,1-2H3
InChIKeyKCDUINRVUGLYHA-UHFFFAOYSA-N
MW568.60 g/mol
LogP7.60
Rot. Bonds9

About 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene

1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene (PubChem CID 118220718) has the molecular formula C29H29F5O4S and a molecular weight of 568.60 g/mol. Its IUPAC name is 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene
PubChem CID118220718
Molecular FormulaC29H29F5O4S
Molecular Weight568.60 g/mol
Exact Mass568.17
IUPAC Name1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene
SMILESCCC(OCc1c(F)cccc1F)(c1ccc(C2(S(=O)(=O)c3ccc(OC)cc3)CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C29H29F5O4S/c1-3-28(29(32,33)34,38-19-24-25(30)7-6-8-26(24)31)21-11-9-20(10-12-21)27(17-4-5-18-27)39(35,36)23-15-13-22(37-2)14-16-23/h6-16H,3-5,17-19H2,1-2H3
InChIKeyKCDUINRVUGLYHA-UHFFFAOYSA-N
XLogP7.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene?
The IUPAC name of 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene (CID 118220718) is 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene?
The canonical SMILES for 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene is CCC(OCc1c(F)cccc1F)(c1ccc(C2(S(=O)(=O)c3ccc(OC)cc3)CCCC2)cc1)C(F)(F)F.
What is the InChIKey of 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene?
The InChIKey is KCDUINRVUGLYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5O4S/c1-3-28(29(32,33)34,38-19-24-25(30)7-6-8-26(24)31)21-11-9-20(10-12-21)27(17-4-5-18-27)39(35,36)23-15-13-22(37-2)14-16-23/h6-16H,3-5,17-19H2,1-2H3.
What are the key properties of 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene?
1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene has a molecular weight of 568.60 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-methoxyphenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene is sourced from PubChem (CID 118220718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).