[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate

C27H26F3N3O5 — CID 59425527

About [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate

[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425527) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 59425527
• Molecular Formula: C27H26F3N3O5
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.18
• IUPAC Name: [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4COCOC4)cc3n2C2CCC2)cc1)C(F)(F)F
• InChI: InChI=1S/C27H26F3N3O5/c1-16(27(28,29)30)37-26(34)32-18-7-5-17(6-8-18)25-23(12-31)22-10-9-20(38-21-13-35-15-36-14-21)11-24(22)33(25)19-3-2-4-19/h5-11,16,19,21H,2-4,13-15H2,1H3,(H,32,34)/t16-/m1/s1
• InChIKey: WLLVLYUSSZAKGQ-MRXNPFEDSA-N
• XLogP: 6.16
• TPSA: 94.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate?

The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate (CID 59425527) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)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-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate?

The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4COCOC4)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-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate?

The InChIKey is WLLVLYUSSZAKGQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-16(27(28,29)30)37-26(34)32-18-7-5-17(6-8-18)25-23(12-31)22-10-9-20(38-21-13-35-15-36-14-21)11-24(22)33(25)19-3-2-4-19/h5-11,16,19,21H,2-4,13-15H2,1H3,(H,32,34)/t16-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate?

[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 529.52 g/mol, XLogP of 6.16, 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-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).