2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile

C20H24F3N7O2 — CID 170394771

About 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile

2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile (PubChem CID 170394771) has the molecular formula C20H24F3N7O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile
• PubChem CID: 170394771
• Molecular Formula: C20H24F3N7O2
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.19
• IUPAC Name: 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile
• SMILES: CC(C)c1nn(C(C)(C)C#N)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1COC[C@H]1CO2
• InChI: InChI=1S/C20H24F3N7O2/c1-10(2)14-15-17(30(29-14)19(3,4)9-24)32-7-11-6-31-8-13(11)26-16-12(20(21,22)23)5-25-18(27-15)28-16/h5,10-11,13H,6-8H2,1-4H3,(H2,25,26,27,28)/t11-,13+/m0/s1
• InChIKey: FILWGRGFKBFKLA-WCQYABFASA-N
• XLogP: 3.64
• TPSA: 109.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile?

The IUPAC name of 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile (CID 170394771) is 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile?

The canonical SMILES for 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile is CC(C)c1nn(C(C)(C)C#N)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1COC[C@H]1CO2.

What is the InChIKey of 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile?

The InChIKey is FILWGRGFKBFKLA-WCQYABFASA-N. The full InChI is InChI=1S/C20H24F3N7O2/c1-10(2)14-15-17(30(29-14)19(3,4)9-24)32-7-11-6-31-8-13(11)26-16-12(20(21,22)23)5-25-18(27-15)28-16/h5,10-11,13H,6-8H2,1-4H3,(H2,25,26,27,28)/t11-,13+/m0/s1.

What are the key properties of 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile?

2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile has a molecular weight of 451.45 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[(10S,14S)-4-propan-2-yl-17-(trifluoromethyl)-8,12-dioxa-2,5,6,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),4,16(20),17-pentaen-6-yl]propanenitrile is sourced from PubChem (CID 170394771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).