2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C23H20ClF3N4O3 — CID 90074288

IUPAC2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIInChI=1S/C23H20ClF3N4O3/c1-13-11-29(12-28-13)17-3-4-18-22(33)30(8-9-31(18)21(17)32)16-5-7-20(16)34-19-6-2-14(24)10-15(19)23(25,26)27/h2-4,6,10-12,16,20H,5,7-9H2,1H3/t16-,20-/m1/s1
InChIKeyLPHFIOPKEQTQGS-OXQOHEQNSA-N
MW492.89 g/mol
LogP4.08
Rot. Bonds4

About 2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 90074288) has the molecular formula C23H20ClF3N4O3 and a molecular weight of 492.89 g/mol. Its IUPAC name is 2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID90074288
Molecular FormulaC23H20ClF3N4O3
Molecular Weight492.89 g/mol
Exact Mass492.12
IUPAC Name2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIInChI=1S/C23H20ClF3N4O3/c1-13-11-29(12-28-13)17-3-4-18-22(33)30(8-9-31(18)21(17)32)16-5-7-20(16)34-19-6-2-14(24)10-15(19)23(25,26)27/h2-4,6,10-12,16,20H,5,7-9H2,1H3/t16-,20-/m1/s1
InChIKeyLPHFIOPKEQTQGS-OXQOHEQNSA-N
XLogP4.08
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 90074288) is 2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1.
What is the InChIKey of 2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is LPHFIOPKEQTQGS-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3/c1-13-11-29(12-28-13)17-3-4-18-22(33)30(8-9-31(18)21(17)32)16-5-7-20(16)34-19-6-2-14(24)10-15(19)23(25,26)27/h2-4,6,10-12,16,20H,5,7-9H2,1H3/t16-,20-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 492.89 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-[4-chloro-2-(trifluoromethyl)phenoxy]cyclobutyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 90074288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).