9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate

C34H28Cl2F3N3O5 — CID 86667252

About 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate

9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate (PubChem CID 86667252) has the molecular formula C34H28Cl2F3N3O5 and a molecular weight of 686.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate
• PubChem CID: 86667252
• Molecular Formula: C34H28Cl2F3N3O5
• Molecular Weight: 686.51 g/mol
• Exact Mass: 685.14
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate
• SMILES: C[C@@H](NC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)COC1)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
• InChI: InChI=1S/C34H28Cl2F3N3O5/c1-18(30-28(37)10-19(13-40-30)25-11-20(35)12-27(36)31(25)46-15-29(38)39)41-32(43)34(16-45-17-34)42-33(44)47-14-26-23-8-4-2-6-21(23)22-7-3-5-9-24(22)26/h2-13,18,26,29H,14-17H2,1H3,(H,41,43)(H,42,44)/t18-/m1/s1
• InChIKey: CEJMNUKINJVXSA-GOSISDBHSA-N
• XLogP: 7.32
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.51
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate (CID 86667252) is 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate is C[C@@H](NC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)COC1)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate?

The InChIKey is CEJMNUKINJVXSA-GOSISDBHSA-N. The full InChI is InChI=1S/C34H28Cl2F3N3O5/c1-18(30-28(37)10-19(13-40-30)25-11-20(35)12-27(36)31(25)46-15-29(38)39)41-32(43)34(16-45-17-34)42-33(44)47-14-26-23-8-4-2-6-21(23)22-7-3-5-9-24(22)26/h2-13,18,26,29H,14-17H2,1H3,(H,41,43)(H,42,44)/t18-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate?

9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate has a molecular weight of 686.51 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate is sourced from PubChem (CID 86667252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).