3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile

C15H14F3NO4S — CID 134259314

IUPAC3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(OC2CC(C#N)C2)c2c1[C@H](O)C(F)(F)[C@@H]2F
InChIInChI=1S/C15H14F3NO4S/c1-24(21,22)10-3-2-9(23-8-4-7(5-8)6-19)11-12(10)14(20)15(17,18)13(11)16/h2-3,7-8,13-14,20H,4-5H2,1H3/t7?,8?,13-,14+/m1/s1
InChIKeyGNMANCQKPJLCNX-ABQHFBONSA-N
MW361.34 g/mol
LogP2.46
Rot. Bonds3

About 3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile

3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile (PubChem CID 134259314) has the molecular formula C15H14F3NO4S and a molecular weight of 361.34 g/mol. Its IUPAC name is 3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile
PubChem CID134259314
Molecular FormulaC15H14F3NO4S
Molecular Weight361.34 g/mol
Exact Mass361.06
IUPAC Name3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(OC2CC(C#N)C2)c2c1[C@H](O)C(F)(F)[C@@H]2F
InChIInChI=1S/C15H14F3NO4S/c1-24(21,22)10-3-2-9(23-8-4-7(5-8)6-19)11-12(10)14(20)15(17,18)13(11)16/h2-3,7-8,13-14,20H,4-5H2,1H3/t7?,8?,13-,14+/m1/s1
InChIKeyGNMANCQKPJLCNX-ABQHFBONSA-N
XLogP2.46
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile 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 3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile (CID 134259314) is 3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile is CS(=O)(=O)c1ccc(OC2CC(C#N)C2)c2c1[C@H](O)C(F)(F)[C@@H]2F.
What is the InChIKey of 3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile?
The InChIKey is GNMANCQKPJLCNX-ABQHFBONSA-N. The full InChI is InChI=1S/C15H14F3NO4S/c1-24(21,22)10-3-2-9(23-8-4-7(5-8)6-19)11-12(10)14(20)15(17,18)13(11)16/h2-3,7-8,13-14,20H,4-5H2,1H3/t7?,8?,13-,14+/m1/s1.
What are the key properties of 3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile?
3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile has a molecular weight of 361.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile is sourced from PubChem (CID 134259314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).