tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate

C30H35F3N6O4 — CID 157038865

About tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate

tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate (PubChem CID 157038865) has the molecular formula C30H35F3N6O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate
• PubChem CID: 157038865
• Molecular Formula: C30H35F3N6O4
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.27
• IUPAC Name: tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate
• SMILES: C[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(N2Cc3c(CN(C)C(=O)OC(C)(C)C)cc([C@@H]4CCOC4)cc3C2=O)n1
• InChI: InChI=1S/C30H35F3N6O4/c1-18(13-30(31,32)33)39-17-34-36-26(39)24-7-6-8-25(35-24)38-15-23-21(14-37(5)28(41)43-29(2,3)4)11-20(12-22(23)27(38)40)19-9-10-42-16-19/h6-8,11-12,17-19H,9-10,13-16H2,1-5H3/t18-,19+/m0/s1
• InChIKey: DUEHLHQFLNTESW-RBUKOAKNSA-N
• XLogP: 5.88
• TPSA: 102.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate (CID 157038865) is tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate is C[C@@H](CC(F)(F)F)n1cnnc1-c1cccc(N2Cc3c(CN(C)C(=O)OC(C)(C)C)cc([C@@H]4CCOC4)cc3C2=O)n1.

What is the InChIKey of tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate?

The InChIKey is DUEHLHQFLNTESW-RBUKOAKNSA-N. The full InChI is InChI=1S/C30H35F3N6O4/c1-18(13-30(31,32)33)39-17-34-36-26(39)24-7-6-8-25(35-24)38-15-23-21(14-37(5)28(41)43-29(2,3)4)11-20(12-22(23)27(38)40)19-9-10-42-16-19/h6-8,11-12,17-19H,9-10,13-16H2,1-5H3/t18-,19+/m0/s1.

What are the key properties of tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate?

tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate has a molecular weight of 600.64 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[[1-oxo-6-[(3S)-oxolan-3-yl]-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-4-yl]methyl]carbamate is sourced from PubChem (CID 157038865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).