(3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate

C32H36F4N4O5 — CID 154683039

About (3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate

(3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (PubChem CID 154683039) has the molecular formula C32H36F4N4O5 and a molecular weight of 632.66 g/mol. Its IUPAC name is (3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate.

Molecular Properties

• Compound Name: (3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
• PubChem CID: 154683039
• Molecular Formula: C32H36F4N4O5
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.26
• IUPAC Name: (3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
• SMILES: CC1(O)CC(OC(=O)N(CC23CCC(c4noc(C(C)(C)F)n4)(CC2)CC3)c2cc(-c3ccc(OC(F)F)cc3)c(F)cn2)C1
• InChI: InChI=1S/C32H36F4N4O5/c1-29(2,36)26-38-25(39-45-26)32-11-8-31(9-12-32,10-13-32)18-40(28(41)44-21-15-30(3,42)16-21)24-14-22(23(33)17-37-24)19-4-6-20(7-5-19)43-27(34)35/h4-7,14,17,21,27,42H,8-13,15-16,18H2,1-3H3
• InChIKey: NYFXDXXXNMMJCN-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 110.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

The IUPAC name of (3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (CID 154683039) is (3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate.

What is the SMILES notation for (3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

The canonical SMILES for (3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate is CC1(O)CC(OC(=O)N(CC23CCC(c4noc(C(C)(C)F)n4)(CC2)CC3)c2cc(-c3ccc(OC(F)F)cc3)c(F)cn2)C1.

What is the InChIKey of (3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

The InChIKey is NYFXDXXXNMMJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4N4O5/c1-29(2,36)26-38-25(39-45-26)32-11-8-31(9-12-32,10-13-32)18-40(28(41)44-21-15-30(3,42)16-21)24-14-22(23(33)17-37-24)19-4-6-20(7-5-19)43-27(34)35/h4-7,14,17,21,27,42H,8-13,15-16,18H2,1-3H3.

What are the key properties of (3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

(3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate has a molecular weight of 632.66 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-3-methylcyclobutyl) N-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate is sourced from PubChem (CID 154683039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).