[(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

C32H31F4N3O6 — CID 174982896

About [(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

[(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (PubChem CID 174982896) has the molecular formula C32H31F4N3O6 and a molecular weight of 629.61 g/mol. Its IUPAC name is [(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

Molecular Properties

• Compound Name: [(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• PubChem CID: 174982896
• Molecular Formula: C32H31F4N3O6
• Molecular Weight: 629.61 g/mol
• Exact Mass: 629.21
• IUPAC Name: [(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-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(OCc3ccccc3)c2)nc1C(=O)NCc1ccc(F)cc1F
• InChI: InChI=1S/C32H31F4N3O6/c1-32(2,3)15-25(44-31(37)41)27-26(28(40)38-16-20-9-11-21(33)14-22(20)34)39-29(45-27)19-10-12-23(43-30(35)36)24(13-19)42-17-18-7-5-4-6-8-18/h4-14,25,30H,15-17H2,1-3H3,(H2,37,41)(H,38,40)/t25-/m0/s1
• InChIKey: GBUJMSPEDMYTKV-VWLOTQADSA-N
• XLogP: 7.30
• TPSA: 125.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.61
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The IUPAC name of [(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (CID 174982896) is [(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

What is the SMILES notation for [(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The canonical SMILES for [(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-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(OCc3ccccc3)c2)nc1C(=O)NCc1ccc(F)cc1F.

What is the InChIKey of [(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The InChIKey is GBUJMSPEDMYTKV-VWLOTQADSA-N. The full InChI is InChI=1S/C32H31F4N3O6/c1-32(2,3)15-25(44-31(37)41)27-26(28(40)38-16-20-9-11-21(33)14-22(20)34)39-29(45-27)19-10-12-23(43-30(35)36)24(13-19)42-17-18-7-5-4-6-8-18/h4-14,25,30H,15-17H2,1-3H3,(H2,37,41)(H,38,40)/t25-/m0/s1.

What are the key properties of [(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

[(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate has a molecular weight of 629.61 g/mol, XLogP of 7.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 174982896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).