(3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C22H18F6N4O2 — CID 118073139

IUPAC(3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)C[C@H](C)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cn1
InChIInChI=1S/C22H18F6N4O2/c1-12-8-30(11-29-12)17-3-4-18-20(34)31(13(2)9-32(18)19(17)33)10-14-5-15(21(23,24)25)7-16(6-14)22(26,27)28/h3-8,11,13H,9-10H2,1-2H3/t13-/m0/s1
InChIKeyITYCFTWJTIJGTG-ZDUSSCGKSA-N
MW484.40 g/mol
LogP4.42
Rot. Bonds3

About (3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

(3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 118073139) has the molecular formula C22H18F6N4O2 and a molecular weight of 484.40 g/mol. Its IUPAC name is (3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name(3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID118073139
Molecular FormulaC22H18F6N4O2
Molecular Weight484.40 g/mol
Exact Mass484.13
IUPAC Name(3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)C[C@H](C)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cn1
InChIInChI=1S/C22H18F6N4O2/c1-12-8-30(11-29-12)17-3-4-18-20(34)31(13(2)9-32(18)19(17)33)10-14-5-15(21(23,24)25)7-16(6-14)22(26,27)28/h3-8,11,13H,9-10H2,1-2H3/t13-/m0/s1
InChIKeyITYCFTWJTIJGTG-ZDUSSCGKSA-N
XLogP4.42
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of (3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 118073139) is (3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for (3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for (3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)C[C@H](C)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cn1.
What is the InChIKey of (3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is ITYCFTWJTIJGTG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18F6N4O2/c1-12-8-30(11-29-12)17-3-4-18-20(34)31(13(2)9-32(18)19(17)33)10-14-5-15(21(23,24)25)7-16(6-14)22(26,27)28/h3-8,11,13H,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
(3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 484.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 118073139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).