N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide

C27H35F2N3O3 — CID 170720219

About N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide

N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720219) has the molecular formula C27H35F2N3O3 and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 170720219
• Molecular Formula: C27H35F2N3O3
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.26
• IUPAC Name: N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide
• SMILES: CCC1(CC)CN(c2nc(C(=O)Nc3cc(C)c(OC4CC5CC(C5)C4)c(F)c3)c(CCF)o2)C1
• InChI: InChI=1S/C27H35F2N3O3/c1-4-27(5-2)14-32(15-27)26-31-23(22(35-26)6-7-28)25(33)30-19-8-16(3)24(21(29)13-19)34-20-11-17-9-18(10-17)12-20/h8,13,17-18,20H,4-7,9-12,14-15H2,1-3H3,(H,30,33)
• InChIKey: QSFZTGGVWIKCAT-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720219) is N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide is CCC1(CC)CN(c2nc(C(=O)Nc3cc(C)c(OC4CC5CC(C5)C4)c(F)c3)c(CCF)o2)C1.

What is the InChIKey of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is QSFZTGGVWIKCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3O3/c1-4-27(5-2)14-32(15-27)26-31-23(22(35-26)6-7-28)25(33)30-19-8-16(3)24(21(29)13-19)34-20-11-17-9-18(10-17)12-20/h8,13,17-18,20H,4-7,9-12,14-15H2,1-3H3,(H,30,33).

What are the key properties of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?

N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 487.59 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).