N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone

C27H27F7N4O4 — CID 144828324

About N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone

N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone (PubChem CID 144828324) has the molecular formula C27H27F7N4O4 and a molecular weight of 604.52 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone
• PubChem CID: 144828324
• Molecular Formula: C27H27F7N4O4
• Molecular Weight: 604.52 g/mol
• Exact Mass: 604.19
• IUPAC Name: N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone
• SMILES: N#CC1(NC(=O)C2CCCC(F)(F)C2)CC1.O=C(c1ccc(-c2coc(C(F)(F)C(F)(F)F)n2)cc1)N1CCOCC1
• InChI: InChI=1S/C16H13F5N2O3.C11H14F2N2O/c17-15(18,16(19,20)21)14-22-12(9-26-14)10-1-3-11(4-2-10)13(24)23-5-7-25-8-6-23;12-11(13)3-1-2-8(6-11)9(16)15-10(7-14)4-5-10/h1-4,9H,5-8H2;8H,1-6H2,(H,15,16)
• InChIKey: LOCVASXALXUQJU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 108.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.52
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone?

The IUPAC name of N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone (CID 144828324) is N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone.

What is the SMILES notation for N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone?

The canonical SMILES for N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone is N#CC1(NC(=O)C2CCCC(F)(F)C2)CC1.O=C(c1ccc(-c2coc(C(F)(F)C(F)(F)F)n2)cc1)N1CCOCC1.

What is the InChIKey of N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone?

The InChIKey is LOCVASXALXUQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N2O3.C11H14F2N2O/c17-15(18,16(19,20)21)14-22-12(9-26-14)10-1-3-11(4-2-10)13(24)23-5-7-25-8-6-23;12-11(13)3-1-2-8(6-11)9(16)15-10(7-14)4-5-10/h1-4,9H,5-8H2;8H,1-6H2,(H,15,16).

What are the key properties of N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone?

N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone has a molecular weight of 604.52 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;morpholin-4-yl-[4-[2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]phenyl]methanone is sourced from PubChem (CID 144828324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).