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

C30H33F6N5O5 — CID 10009542

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCCCNC(=O)NC[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@H](C)C(=O)N21
InChIInChI=1S/C30H33F6N5O5/c1-3-9-37-27(44)38-13-23-26(43)39(15-19-7-5-4-6-8-19)16-24-40(14-18(2)25(42)41(23)24)28(45)46-17-20-10-21(29(31,32)33)12-22(11-20)30(34,35)36/h4-8,10-12,18,23-24H,3,9,13-17H2,1-2H3,(H2,37,38,44)/t18-,23-,24+/m0/s1
InChIKeyGQAXAPUCGCIOML-GKVQRAMASA-N
MW657.61 g/mol
LogP4.59
Rot. Bonds8

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

[3,5-bis(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 10009542) has the molecular formula C30H33F6N5O5 and a molecular weight of 657.61 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID10009542
Molecular FormulaC30H33F6N5O5
Molecular Weight657.61 g/mol
Exact Mass657.24
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCCCNC(=O)NC[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@H](C)C(=O)N21
InChIInChI=1S/C30H33F6N5O5/c1-3-9-37-27(44)38-13-23-26(43)39(15-19-7-5-4-6-8-19)16-24-40(14-18(2)25(42)41(23)24)28(45)46-17-20-10-21(29(31,32)33)12-22(11-20)30(34,35)36/h4-8,10-12,18,23-24H,3,9,13-17H2,1-2H3,(H2,37,38,44)/t18-,23-,24+/m0/s1
InChIKeyGQAXAPUCGCIOML-GKVQRAMASA-N
XLogP4.59
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.61
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 10009542) is [3,5-bis(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-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 (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is CCCNC(=O)NC[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@H](C)C(=O)N21.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is GQAXAPUCGCIOML-GKVQRAMASA-N. The full InChI is InChI=1S/C30H33F6N5O5/c1-3-9-37-27(44)38-13-23-26(43)39(15-19-7-5-4-6-8-19)16-24-40(14-18(2)25(42)41(23)24)28(45)46-17-20-10-21(29(31,32)33)12-22(11-20)30(34,35)36/h4-8,10-12,18,23-24H,3,9,13-17H2,1-2H3,(H2,37,38,44)/t18-,23-,24+/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 657.61 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-methyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 10009542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).