[(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate

C32H28F3N3O5 — CID 59425313

IUPAC[(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate
SMILESN#Cc1c(-c2ccc(NC(=O)O[C@H](c3ccccc3)C(F)(F)F)cc2)n(C2CCC2)c2cc(OCC3OCCO3)ccc12
InChIInChI=1S/C32H28F3N3O5/c33-32(34,35)30(21-5-2-1-3-6-21)43-31(39)37-22-11-9-20(10-12-22)29-26(18-36)25-14-13-24(42-19-28-40-15-16-41-28)17-27(25)38(29)23-7-4-8-23/h1-3,5-6,9-14,17,23,28,30H,4,7-8,15-16,19H2,(H,37,39)/t30-/m1/s1
InChIKeyZOKVSCUCHNNPMU-SSEXGKCCSA-N
MW591.59 g/mol
LogP7.51
Rot. Bonds8

About [(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate

[(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425313) has the molecular formula C32H28F3N3O5 and a molecular weight of 591.59 g/mol. Its IUPAC name is [(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate
PubChem CID59425313
Molecular FormulaC32H28F3N3O5
Molecular Weight591.59 g/mol
Exact Mass591.20
IUPAC Name[(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate
SMILESN#Cc1c(-c2ccc(NC(=O)O[C@H](c3ccccc3)C(F)(F)F)cc2)n(C2CCC2)c2cc(OCC3OCCO3)ccc12
InChIInChI=1S/C32H28F3N3O5/c33-32(34,35)30(21-5-2-1-3-6-21)43-31(39)37-22-11-9-20(10-12-22)29-26(18-36)25-14-13-24(42-19-28-40-15-16-41-28)17-27(25)38(29)23-7-4-8-23/h1-3,5-6,9-14,17,23,28,30H,4,7-8,15-16,19H2,(H,37,39)/t30-/m1/s1
InChIKeyZOKVSCUCHNNPMU-SSEXGKCCSA-N
XLogP7.51
TPSA94.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of [(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate (CID 59425313) is [(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for [(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate is N#Cc1c(-c2ccc(NC(=O)O[C@H](c3ccccc3)C(F)(F)F)cc2)n(C2CCC2)c2cc(OCC3OCCO3)ccc12.
What is the InChIKey of [(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is ZOKVSCUCHNNPMU-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H28F3N3O5/c33-32(34,35)30(21-5-2-1-3-6-21)43-31(39)37-22-11-9-20(10-12-22)29-26(18-36)25-14-13-24(42-19-28-40-15-16-41-28)17-27(25)38(29)23-7-4-8-23/h1-3,5-6,9-14,17,23,28,30H,4,7-8,15-16,19H2,(H,37,39)/t30-/m1/s1.
What are the key properties of [(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate?
[(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 591.59 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trifluoro-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).