4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

C24H29F3N6O2 — CID 26639966

IUPAC4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCc1cc(N2CCN([C@@H](C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)CC2)nc(C(C)C)n1
InChIInChI=1S/C24H29F3N6O2/c1-14(2)22-28-15(3)11-20(30-22)32-9-7-31(8-10-32)16(4)23(35)33-13-21(34)29-18-12-17(24(25,26)27)5-6-19(18)33/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,29,34)/t16-/m0/s1
InChIKeyFNQHSNNHSSRMJE-INIZCTEOSA-N
MW490.53 g/mol
LogP3.42
Rot. Bonds4

About 4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 26639966) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
PubChem CID26639966
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCc1cc(N2CCN([C@@H](C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)CC2)nc(C(C)C)n1
InChIInChI=1S/C24H29F3N6O2/c1-14(2)22-28-15(3)11-20(30-22)32-9-7-31(8-10-32)16(4)23(35)33-13-21(34)29-18-12-17(24(25,26)27)5-6-19(18)33/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,29,34)/t16-/m0/s1
InChIKeyFNQHSNNHSSRMJE-INIZCTEOSA-N
XLogP3.42
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (CID 26639966) is 4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is Cc1cc(N2CCN([C@@H](C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)CC2)nc(C(C)C)n1.
What is the InChIKey of 4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is FNQHSNNHSSRMJE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c1-14(2)22-28-15(3)11-20(30-22)32-9-7-31(8-10-32)16(4)23(35)33-13-21(34)29-18-12-17(24(25,26)27)5-6-19(18)33/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,29,34)/t16-/m0/s1.
What are the key properties of 4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 490.53 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 26639966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).