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

C25H23F4N3O3 — CID 24962266

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCF)cc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C25H23F4N3O3/c1-15(25(27,28)29)35-24(33)31-17-7-5-16(6-8-17)23-21(14-30)20-10-9-19(34-12-11-26)13-22(20)32(23)18-3-2-4-18/h5-10,13,15,18H,2-4,11-12H2,1H3,(H,31,33)/t15-/m1/s1
InChIKeyBCCVDURXNUUNMI-OAHLLOKOSA-N
MW489.47 g/mol
LogP6.75
Rot. Bonds7

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

[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 24962266) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate
PubChem CID24962266
Molecular FormulaC25H23F4N3O3
Molecular Weight489.47 g/mol
Exact Mass489.17
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCF)cc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C25H23F4N3O3/c1-15(25(27,28)29)35-24(33)31-17-7-5-16(6-8-17)23-21(14-30)20-10-9-19(34-12-11-26)13-22(20)32(23)18-3-2-4-18/h5-10,13,15,18H,2-4,11-12H2,1H3,(H,31,33)/t15-/m1/s1
InChIKeyBCCVDURXNUUNMI-OAHLLOKOSA-N
XLogP6.75
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate (CID 24962266) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(2-fluoroethoxy)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-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCF)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-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is BCCVDURXNUUNMI-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c1-15(25(27,28)29)35-24(33)31-17-7-5-16(6-8-17)23-21(14-30)20-10-9-19(34-12-11-26)13-22(20)32(23)18-3-2-4-18/h5-10,13,15,18H,2-4,11-12H2,1H3,(H,31,33)/t15-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate?
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 489.47 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 24962266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).