[3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C32H29F6N3O5 — CID 10100750

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCOc1ccc(CN2C[C@H]3N(CC2=O)C(=O)CC(Cc2ccccc2)N3C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H29F6N3O5/c1-45-26-9-7-21(8-10-26)16-39-17-27-40(18-29(39)43)28(42)15-25(13-20-5-3-2-4-6-20)41(27)30(44)46-19-22-11-23(31(33,34)35)14-24(12-22)32(36,37)38/h2-12,14,25,27H,13,15-19H2,1H3/t25?,27-/m0/s1
InChIKeyASQQBEDYQORTQU-GPNIZQGCSA-N
MW649.59 g/mol
LogP5.88
Rot. Bonds7

About [3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 10100750) has the molecular formula C32H29F6N3O5 and a molecular weight of 649.59 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID10100750
Molecular FormulaC32H29F6N3O5
Molecular Weight649.59 g/mol
Exact Mass649.20
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCOc1ccc(CN2C[C@H]3N(CC2=O)C(=O)CC(Cc2ccccc2)N3C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H29F6N3O5/c1-45-26-9-7-21(8-10-26)16-39-17-27-40(18-29(39)43)28(42)15-25(13-20-5-3-2-4-6-20)41(27)30(44)46-19-22-11-23(31(33,34)35)14-24(12-22)32(36,37)38/h2-12,14,25,27H,13,15-19H2,1H3/t25?,27-/m0/s1
InChIKeyASQQBEDYQORTQU-GPNIZQGCSA-N
XLogP5.88
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.59
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate with MolForge

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Related Compounds

[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679010
[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 71121259
[3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea
CID 142885678
[3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 142885645
8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine
CID 142885485
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10008248
benzyl N-[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]carbamate
CID 154897684
N-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145140
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679022
[3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 142885566
2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid
CID 59679075
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 10100750) is [3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is COc1ccc(CN2C[C@H]3N(CC2=O)C(=O)CC(Cc2ccccc2)N3C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is ASQQBEDYQORTQU-GPNIZQGCSA-N. The full InChI is InChI=1S/C32H29F6N3O5/c1-45-26-9-7-21(8-10-26)16-39-17-27-40(18-29(39)43)28(42)15-25(13-20-5-3-2-4-6-20)41(27)30(44)46-19-22-11-23(31(33,34)35)14-24(12-22)32(36,37)38/h2-12,14,25,27H,13,15-19H2,1H3/t25?,27-/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 649.59 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 10100750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).