(6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one

C23H30F6N4O2 — CID 143151372

About (6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one

(6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one (PubChem CID 143151372) has the molecular formula C23H30F6N4O2 and a molecular weight of 508.51 g/mol. Its IUPAC name is (6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one.

Molecular Properties

• Compound Name: (6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one
• PubChem CID: 143151372
• Molecular Formula: C23H30F6N4O2
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.23
• IUPAC Name: (6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one
• SMILES: CC(F)/C=C(/F)C/C(F)=C\C(C)CC(N)CC(=O)N1CCC[C@H]1c1nc(C2(C(F)(F)F)CC2)no1
• InChI: InChI=1S/C23H30F6N4O2/c1-13(8-15(25)11-16(26)10-14(2)24)9-17(30)12-19(34)33-7-3-4-18(33)20-31-21(32-35-20)22(5-6-22)23(27,28)29/h8,10,13-14,17-18H,3-7,9,11-12,30H2,1-2H3/b15-8+,16-10+/t13?,14?,17?,18-/m0/s1
• InChIKey: DLSRQMPQKHLVJD-IYOFSMRTSA-N
• XLogP: 5.53
• TPSA: 85.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one?

The IUPAC name of (6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one (CID 143151372) is (6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one.

What is the SMILES notation for (6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one?

The canonical SMILES for (6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one is CC(F)/C=C(/F)C/C(F)=C\C(C)CC(N)CC(=O)N1CCC[C@H]1c1nc(C2(C(F)(F)F)CC2)no1.

What is the InChIKey of (6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one?

The InChIKey is DLSRQMPQKHLVJD-IYOFSMRTSA-N. The full InChI is InChI=1S/C23H30F6N4O2/c1-13(8-15(25)11-16(26)10-14(2)24)9-17(30)12-19(34)33-7-3-4-18(33)20-31-21(32-35-20)22(5-6-22)23(27,28)29/h8,10,13-14,17-18H,3-7,9,11-12,30H2,1-2H3/b15-8+,16-10+/t13?,14?,17?,18-/m0/s1.

What are the key properties of (6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one?

(6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one has a molecular weight of 508.51 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,9E)-3-amino-7,9,11-trifluoro-5-methyl-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]dodeca-6,9-dien-1-one is sourced from PubChem (CID 143151372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).