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

C27H34F4N4O2 — CID 170720607

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

N-[4-(3-bicyclo[3.1.1]heptanylamino)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720607) has the molecular formula C27H34F4N4O2 and a molecular weight of 522.59 g/mol. Its IUPAC name is N-[4-(3-bicyclo[3.1.1]heptanylamino)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-bicyclo[3.1.1]heptanylamino)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 170720607
• Molecular Formula: C27H34F4N4O2
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.26
• IUPAC Name: N-[4-(3-bicyclo[3.1.1]heptanylamino)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• SMILES: CCC1(CC)CN(c2nc(C(=O)Nc3cc(C)c(NC4CC5CC(C5)C4)c(F)c3)c(CC(F)(F)F)o2)C1
• InChI: InChI=1S/C27H34F4N4O2/c1-4-26(5-2)13-35(14-26)25-34-23(21(37-25)12-27(29,30)31)24(36)33-18-6-15(3)22(20(28)11-18)32-19-9-16-7-17(8-16)10-19/h6,11,16-17,19,32H,4-5,7-10,12-14H2,1-3H3,(H,33,36)
• InChIKey: ZACRCZXGVNEZSS-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-(3-bicyclo[3.1.1]heptanylamino)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720607) is N-[4-(3-bicyclo[3.1.1]heptanylamino)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for N-[4-(3-bicyclo[3.1.1]heptanylamino)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is CCC1(CC)CN(c2nc(C(=O)Nc3cc(C)c(NC4CC5CC(C5)C4)c(F)c3)c(CC(F)(F)F)o2)C1.

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

The InChIKey is ZACRCZXGVNEZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F4N4O2/c1-4-26(5-2)13-35(14-26)25-34-23(21(37-25)12-27(29,30)31)24(36)33-18-6-15(3)22(20(28)11-18)32-19-9-16-7-17(8-16)10-19/h6,11,16-17,19,32H,4-5,7-10,12-14H2,1-3H3,(H,33,36).

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

N-[4-(3-bicyclo[3.1.1]heptanylamino)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 522.59 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-bicyclo[3.1.1]heptanylamino)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).