(2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide

C28H30F3N3O4 — CID 118346341

IUPAC(2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide
SMILESCCC[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCO3)C1=O)[C@H](CCC(F)(F)F)C(C)=O
InChIInChI=1S/C28H30F3N3O4/c1-3-8-20(19(17(2)35)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
InChIKeyUNHGXRYSHOOKAI-UMEGOILYSA-N
MW529.56 g/mol
LogP4.67
Rot. Bonds9

About (2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide

(2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide (PubChem CID 118346341) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is (2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide.

Molecular Properties

Compound Name(2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide
PubChem CID118346341
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name(2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide
SMILESCCC[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCO3)C1=O)[C@H](CCC(F)(F)F)C(C)=O
InChIInChI=1S/C28H30F3N3O4/c1-3-8-20(19(17(2)35)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
InChIKeyUNHGXRYSHOOKAI-UMEGOILYSA-N
XLogP4.67
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide?
The IUPAC name of (2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide (CID 118346341) is (2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide.
What is the SMILES notation for (2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide?
The canonical SMILES for (2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide is CCC[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCO3)C1=O)[C@H](CCC(F)(F)F)C(C)=O.
What is the InChIKey of (2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide?
The InChIKey is UNHGXRYSHOOKAI-UMEGOILYSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-3-8-20(19(17(2)35)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-6,6,6-trifluoro-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-propylhexanamide?
(2R,3S)-3-acetyl-6,6,6-trifluoro-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-propylhexanamide 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-6,6,6-trifluoro-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-propylhexanamide is sourced from PubChem (CID 118346341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).