[1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

C28H31F3N4O6 — CID 174981438

About [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

[1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (PubChem CID 174981438) has the molecular formula C28H31F3N4O6 and a molecular weight of 576.57 g/mol. Its IUPAC name is [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

Molecular Properties

• Compound Name: [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• PubChem CID: 174981438
• Molecular Formula: C28H31F3N4O6
• Molecular Weight: 576.57 g/mol
• Exact Mass: 576.22
• IUPAC Name: [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• SMILES: CC(C)(C)CC(OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1ccc(F)cn1
• InChI: InChI=1S/C28H31F3N4O6/c1-28(2,3)11-21(40-27(32)37)23-22(24(36)34-13-18-8-7-17(29)12-33-18)35-25(41-23)16-6-9-19(39-26(30)31)20(10-16)38-14-15-4-5-15/h6-10,12,15,21,26H,4-5,11,13-14H2,1-3H3,(H2,32,37)(H,34,36)
• InChIKey: WPGQPCICMPLDMG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 138.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (CID 174981438) is [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

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

The canonical SMILES for [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is CC(C)(C)CC(OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1ccc(F)cn1.

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

The InChIKey is WPGQPCICMPLDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O6/c1-28(2,3)11-21(40-27(32)37)23-22(24(36)34-13-18-8-7-17(29)12-33-18)35-25(41-23)16-6-9-19(39-26(30)31)20(10-16)38-14-15-4-5-15/h6-10,12,15,21,26H,4-5,11,13-14H2,1-3H3,(H2,32,37)(H,34,36).

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

[1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate has a molecular weight of 576.57 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 174981438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).