(2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide

C28H30F3N3O4 — CID 118346352

About (2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide

(2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide (PubChem CID 118346352) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is (2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide.

Molecular Properties

• Compound Name: (2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide
• PubChem CID: 118346352
• Molecular Formula: C28H30F3N3O4
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.22
• IUPAC Name: (2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide
• SMILES: CCCC(C(C)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCO3)C1=O
• InChI: InChI=1S/C28H30F3N3O4/c1-3-8-19(17(2)35)20(13-14-28(29,30)31)26(36)33-25-27(37)34-15-16-38-22-12-7-11-21(24(22)34)23(32-25)18-9-5-4-6-10-18/h4-7,9-12,19-20,25H,3,8,13-16H2,1-2H3,(H,33,36)/t19?,20-,25-/m1/s1
• InChIKey: FFCUFAIFFLSNSM-PIATZHDUSA-N
• XLogP: 4.67
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide?

The IUPAC name of (2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide (CID 118346352) is (2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide.

What is the SMILES notation for (2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide?

The canonical SMILES for (2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide is CCCC(C(C)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCO3)C1=O.

What is the InChIKey of (2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide?

The InChIKey is FFCUFAIFFLSNSM-PIATZHDUSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-3-8-19(17(2)35)20(13-14-28(29,30)31)26(36)33-25-27(37)34-15-16-38-22-12-7-11-21(24(22)34)23(32-25)18-9-5-4-6-10-18/h4-7,9-12,19-20,25H,3,8,13-16H2,1-2H3,(H,33,36)/t19?,20-,25-/m1/s1.

What are the key properties of (2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide?

(2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide has a molecular weight of 529.56 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide is sourced from PubChem (CID 118346352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).