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

C28H28F3N3O5S — CID 59425562

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCS(=O)(=O)CC4)cc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C28H28F3N3O5S/c1-17(28(29,30)31)38-27(35)33-19-7-5-18(6-8-19)26-24(16-32)23-10-9-22(15-25(23)34(26)20-3-2-4-20)39-21-11-13-40(36,37)14-12-21/h5-10,15,17,20-21H,2-4,11-14H2,1H3,(H,33,35)/t17-/m1/s1
InChIKeyJVBJPSLLDCITLQ-QGZVFWFLSA-N
MW575.61 g/mol
LogP6.36
Rot. Bonds6

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

[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate (PubChem CID 59425562) has the molecular formula C28H28F3N3O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate
PubChem CID59425562
Molecular FormulaC28H28F3N3O5S
Molecular Weight575.61 g/mol
Exact Mass575.17
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCS(=O)(=O)CC4)cc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C28H28F3N3O5S/c1-17(28(29,30)31)38-27(35)33-19-7-5-18(6-8-19)26-24(16-32)23-10-9-22(15-25(23)34(26)20-3-2-4-20)39-21-11-13-40(36,37)14-12-21/h5-10,15,17,20-21H,2-4,11-14H2,1H3,(H,33,35)/t17-/m1/s1
InChIKeyJVBJPSLLDCITLQ-QGZVFWFLSA-N
XLogP6.36
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate with MolForge

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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-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate (CID 59425562) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCS(=O)(=O)CC4)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-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate?
The InChIKey is JVBJPSLLDCITLQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28F3N3O5S/c1-17(28(29,30)31)38-27(35)33-19-7-5-18(6-8-19)26-24(16-32)23-10-9-22(15-25(23)34(26)20-3-2-4-20)39-21-11-13-40(36,37)14-12-21/h5-10,15,17,20-21H,2-4,11-14H2,1H3,(H,33,35)/t17-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate?
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate has a molecular weight of 575.61 g/mol, XLogP of 6.36, 6 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-(1,1-dioxothian-4-yl)oxyindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).