(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C21H26F3N5O2 — CID 118555666

IUPAC(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(CCN2CCCC(C(F)(F)F)C2)C3=O)cn1
InChIInChI=1S/C21H26F3N5O2/c1-14-10-27(13-25-14)17-5-6-18-20(31)28(15(2)11-29(18)19(17)30)9-8-26-7-3-4-16(12-26)21(22,23)24/h5-6,10,13,15-16H,3-4,7-9,11-12H2,1-2H3/t15-,16?/m1/s1
InChIKeyHBACRQGGGDRSFS-AAFJCEBUSA-N
MW437.47 g/mol
LogP2.46
Rot. Bonds4

About (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 118555666) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID118555666
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(CCN2CCCC(C(F)(F)F)C2)C3=O)cn1
InChIInChI=1S/C21H26F3N5O2/c1-14-10-27(13-25-14)17-5-6-18-20(31)28(15(2)11-29(18)19(17)30)9-8-26-7-3-4-16(12-26)21(22,23)24/h5-6,10,13,15-16H,3-4,7-9,11-12H2,1-2H3/t15-,16?/m1/s1
InChIKeyHBACRQGGGDRSFS-AAFJCEBUSA-N
XLogP2.46
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 118555666) is (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(CCN2CCCC(C(F)(F)F)C2)C3=O)cn1.
What is the InChIKey of (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is HBACRQGGGDRSFS-AAFJCEBUSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-14-10-27(13-25-14)17-5-6-18-20(31)28(15(2)11-29(18)19(17)30)9-8-26-7-3-4-16(12-26)21(22,23)24/h5-6,10,13,15-16H,3-4,7-9,11-12H2,1-2H3/t15-,16?/m1/s1.
What are the key properties of (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 437.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 118555666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).