[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

C28H32F2N4O6 — CID 174982835

About [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (PubChem CID 174982835) has the molecular formula C28H32F2N4O6 and a molecular weight of 558.58 g/mol. Its IUPAC name is [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

Molecular Properties

• Compound Name: [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• PubChem CID: 174982835
• Molecular Formula: C28H32F2N4O6
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.23
• IUPAC Name: [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• SMILES: CC(C)(C)C[C@H](OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1cccnc1
• InChI: InChI=1S/C28H32F2N4O6/c1-28(2,3)12-21(39-27(31)36)23-22(24(35)33-14-17-5-4-10-32-13-17)34-25(40-23)18-8-9-19(38-26(29)30)20(11-18)37-15-16-6-7-16/h4-5,8-11,13,16,21,26H,6-7,12,14-15H2,1-3H3,(H2,31,36)(H,33,35)/t21-/m0/s1
• InChIKey: ZZVLHTWJZDNATH-NRFANRHFSA-N
• XLogP: 5.63
• TPSA: 138.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The IUPAC name of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (CID 174982835) is [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

What is the SMILES notation for [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The canonical SMILES for [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is CC(C)(C)C[C@H](OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1cccnc1.

What is the InChIKey of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The InChIKey is ZZVLHTWJZDNATH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32F2N4O6/c1-28(2,3)12-21(39-27(31)36)23-22(24(35)33-14-17-5-4-10-32-13-17)34-25(40-23)18-8-9-19(38-26(29)30)20(11-18)37-15-16-6-7-16/h4-5,8-11,13,16,21,26H,6-7,12,14-15H2,1-3H3,(H2,31,36)(H,33,35)/t21-/m0/s1.

What are the key properties of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate has a molecular weight of 558.58 g/mol, XLogP of 5.63, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 174982835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).