(2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide

C23H17F3N4O3 — CID 18665079

IUPAC(2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide
SMILESCO[C@@](C(=O)N[C@H]1c2ccccc2-c2[nH]c(=O)c3nccn3c21)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H17F3N4O3/c1-33-22(23(24,25)26,13-7-3-2-4-8-13)21(32)29-17-15-10-6-5-9-14(15)16-18(17)30-12-11-27-19(30)20(31)28-16/h2-12,17H,1H3,(H,28,31)(H,29,32)/t17-,22+/m0/s1
InChIKeyRGVGCCRANNELIH-HTAPYJJXSA-N
MW454.41 g/mol
LogP3.31
Rot. Bonds4

About (2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide

(2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide (PubChem CID 18665079) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide
PubChem CID18665079
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Name(2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide
SMILESCO[C@@](C(=O)N[C@H]1c2ccccc2-c2[nH]c(=O)c3nccn3c21)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H17F3N4O3/c1-33-22(23(24,25)26,13-7-3-2-4-8-13)21(32)29-17-15-10-6-5-9-14(15)16-18(17)30-12-11-27-19(30)20(31)28-16/h2-12,17H,1H3,(H,28,31)(H,29,32)/t17-,22+/m0/s1
InChIKeyRGVGCCRANNELIH-HTAPYJJXSA-N
XLogP3.31
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide?
The IUPAC name of (2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide (CID 18665079) is (2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide is CO[C@@](C(=O)N[C@H]1c2ccccc2-c2[nH]c(=O)c3nccn3c21)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide?
The InChIKey is RGVGCCRANNELIH-HTAPYJJXSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c1-33-22(23(24,25)26,13-7-3-2-4-8-13)21(32)29-17-15-10-6-5-9-14(15)16-18(17)30-12-11-27-19(30)20(31)28-16/h2-12,17H,1H3,(H,28,31)(H,29,32)/t17-,22+/m0/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide?
(2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide has a molecular weight of 454.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide is sourced from PubChem (CID 18665079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).