[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate

C27H28F3N3O5S — CID 59425765

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCS(C)(=O)=O)cc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C27H28F3N3O5S/c1-17(27(28,29)30)38-26(34)32-19-9-7-18(8-10-19)25-23(16-31)22-12-11-21(37-13-4-14-39(2,35)36)15-24(22)33(25)20-5-3-6-20/h7-12,15,17,20H,3-6,13-14H2,1-2H3,(H,32,34)/t17-/m1/s1
InChIKeyZCTSJHVMTQXBSJ-QGZVFWFLSA-N
MW563.60 g/mol
LogP6.22
Rot. Bonds9

About [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate

[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425765) has the molecular formula C27H28F3N3O5S and a molecular weight of 563.60 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate
PubChem CID59425765
Molecular FormulaC27H28F3N3O5S
Molecular Weight563.60 g/mol
Exact Mass563.17
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCS(C)(=O)=O)cc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C27H28F3N3O5S/c1-17(27(28,29)30)38-26(34)32-19-9-7-18(8-10-19)25-23(16-31)22-12-11-21(37-13-4-14-39(2,35)36)15-24(22)33(25)20-5-3-6-20/h7-12,15,17,20H,3-6,13-14H2,1-2H3,(H,32,34)/t17-/m1/s1
InChIKeyZCTSJHVMTQXBSJ-QGZVFWFLSA-N
XLogP6.22
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate (CID 59425765) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCS(C)(=O)=O)cc3n2C2CCC2)cc1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is ZCTSJHVMTQXBSJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28F3N3O5S/c1-17(27(28,29)30)38-26(34)32-19-9-7-18(8-10-19)25-23(16-31)22-12-11-21(37-13-4-14-39(2,35)36)15-24(22)33(25)20-5-3-6-20/h7-12,15,17,20H,3-6,13-14H2,1-2H3,(H,32,34)/t17-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate?
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 563.60 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(3-methylsulfonylpropoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).