4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile

C24H20F4N4O3 — CID 146465618

IUPAC4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile
SMILESCC(=O)N1CC2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F4N4O3/c1-14(17-4-6-18(7-5-17)24(26,27)28)32-21(34)11-31(20-8-3-16(10-29)9-19(20)25)22(35)23(32)12-30(13-23)15(2)33/h3-9,14H,11-13H2,1-2H3/t14-/m0/s1
InChIKeyHDCVAWBGOXOKRZ-AWEZNQCLSA-N
MW488.44 g/mol
LogP3.25
Rot. Bonds3

About 4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile

4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile (PubChem CID 146465618) has the molecular formula C24H20F4N4O3 and a molecular weight of 488.44 g/mol. Its IUPAC name is 4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile
PubChem CID146465618
Molecular FormulaC24H20F4N4O3
Molecular Weight488.44 g/mol
Exact Mass488.15
IUPAC Name4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile
SMILESCC(=O)N1CC2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F4N4O3/c1-14(17-4-6-18(7-5-17)24(26,27)28)32-21(34)11-31(20-8-3-16(10-29)9-19(20)25)22(35)23(32)12-30(13-23)15(2)33/h3-9,14H,11-13H2,1-2H3/t14-/m0/s1
InChIKeyHDCVAWBGOXOKRZ-AWEZNQCLSA-N
XLogP3.25
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile (CID 146465618) is 4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile is CC(=O)N1CC2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2[C@@H](C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile?
The InChIKey is HDCVAWBGOXOKRZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20F4N4O3/c1-14(17-4-6-18(7-5-17)24(26,27)28)32-21(34)11-31(20-8-3-16(10-29)9-19(20)25)22(35)23(32)12-30(13-23)15(2)33/h3-9,14H,11-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile?
4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile has a molecular weight of 488.44 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-acetyl-6,9-dioxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 146465618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).