7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione

C27H30F4N4O3 — CID 171392659

IUPAC7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione
SMILESCN1C(=O)C(=O)N(C2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)C2NCC(c3ccccc3F)CC21
InChIInChI=1S/C27H30F4N4O3/c1-33-23-14-18(21-4-2-3-5-22(21)28)15-32-24(23)35(26(37)25(33)36)19-10-12-34(13-11-19)16-17-6-8-20(9-7-17)38-27(29,30)31/h2-9,18-19,23-24,32H,10-16H2,1H3
InChIKeyYTUVUFXFZNOXIX-UHFFFAOYSA-N
MW534.55 g/mol
LogP3.46
Rot. Bonds5

About 7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione

7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 171392659) has the molecular formula C27H30F4N4O3 and a molecular weight of 534.55 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

Compound Name7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione
PubChem CID171392659
Molecular FormulaC27H30F4N4O3
Molecular Weight534.55 g/mol
Exact Mass534.23
IUPAC Name7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione
SMILESCN1C(=O)C(=O)N(C2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)C2NCC(c3ccccc3F)CC21
InChIInChI=1S/C27H30F4N4O3/c1-33-23-14-18(21-4-2-3-5-22(21)28)15-32-24(23)35(26(37)25(33)36)19-10-12-34(13-11-19)16-17-6-8-20(9-7-17)38-27(29,30)31/h2-9,18-19,23-24,32H,10-16H2,1H3
InChIKeyYTUVUFXFZNOXIX-UHFFFAOYSA-N
XLogP3.46
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione?
The IUPAC name of 7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione (CID 171392659) is 7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione.
What is the SMILES notation for 7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione?
The canonical SMILES for 7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione is CN1C(=O)C(=O)N(C2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)C2NCC(c3ccccc3F)CC21.
What is the InChIKey of 7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione?
The InChIKey is YTUVUFXFZNOXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4O3/c1-33-23-14-18(21-4-2-3-5-22(21)28)15-32-24(23)35(26(37)25(33)36)19-10-12-34(13-11-19)16-17-6-8-20(9-7-17)38-27(29,30)31/h2-9,18-19,23-24,32H,10-16H2,1H3.
What are the key properties of 7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione?
7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 534.55 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 171392659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).