tert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate

C20H25F4N3O4 — CID 57093684

IUPACtert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2cccc(F)c2C[C@@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H25F4N3O4/c1-5-13(26-18(30)31-19(2,3)4)17(29)27-14-8-6-7-12(21)11(14)9-15(27)16(28)25-10-20(22,23)24/h6-8,13,15H,5,9-10H2,1-4H3,(H,25,28)(H,26,30)/t13-,15+/m0/s1
InChIKeyQNABZMOZTLAFCL-DZGCQCFKSA-N
MW447.43 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 57093684) has the molecular formula C20H25F4N3O4 and a molecular weight of 447.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID57093684
Molecular FormulaC20H25F4N3O4
Molecular Weight447.43 g/mol
Exact Mass447.18
IUPAC Nametert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2cccc(F)c2C[C@@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H25F4N3O4/c1-5-13(26-18(30)31-19(2,3)4)17(29)27-14-8-6-7-12(21)11(14)9-15(27)16(28)25-10-20(22,23)24/h6-8,13,15H,5,9-10H2,1-4H3,(H,25,28)(H,26,30)/t13-,15+/m0/s1
InChIKeyQNABZMOZTLAFCL-DZGCQCFKSA-N
XLogP3.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate (CID 57093684) is tert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2cccc(F)c2C[C@@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is QNABZMOZTLAFCL-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H25F4N3O4/c1-5-13(26-18(30)31-19(2,3)4)17(29)27-14-8-6-7-12(21)11(14)9-15(27)16(28)25-10-20(22,23)24/h6-8,13,15H,5,9-10H2,1-4H3,(H,25,28)(H,26,30)/t13-,15+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 447.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2R)-4-fluoro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57093684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).