N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

C30H27Cl3F3N5O5S — CID 59134206

IUPACN-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)c3ccc(C(F)(F)F)nc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C30H27Cl3F3N5O5S/c1-16(2)39-15-26-40(47(45,46)24-9-8-20(32)12-21(24)33)14-22(38-27(42)18-5-10-25(37-13-18)30(34,35)36)28(43)41(26)23(29(39)44)11-17-3-6-19(31)7-4-17/h3-10,12-13,16,22-23,26H,11,14-15H2,1-2H3,(H,38,42)
InChIKeyMWSRHWWGHGZOPL-UHFFFAOYSA-N
MW733.00 g/mol
LogP4.88
Rot. Bonds7

About N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 59134206) has the molecular formula C30H27Cl3F3N5O5S and a molecular weight of 733.00 g/mol. Its IUPAC name is N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID59134206
Molecular FormulaC30H27Cl3F3N5O5S
Molecular Weight733.00 g/mol
Exact Mass731.08
IUPAC NameN-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)c3ccc(C(F)(F)F)nc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C30H27Cl3F3N5O5S/c1-16(2)39-15-26-40(47(45,46)24-9-8-20(32)12-21(24)33)14-22(38-27(42)18-5-10-25(37-13-18)30(34,35)36)28(43)41(26)23(29(39)44)11-17-3-6-19(31)7-4-17/h3-10,12-13,16,22-23,26H,11,14-15H2,1-2H3,(H,38,42)
InChIKeyMWSRHWWGHGZOPL-UHFFFAOYSA-N
XLogP4.88
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.00
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 59134206) is N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is CC(C)N1CC2N(C(=O)C(NC(=O)c3ccc(C(F)(F)F)nc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is MWSRHWWGHGZOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl3F3N5O5S/c1-16(2)39-15-26-40(47(45,46)24-9-8-20(32)12-21(24)33)14-22(38-27(42)18-5-10-25(37-13-18)30(34,35)36)28(43)41(26)23(29(39)44)11-17-3-6-19(31)7-4-17/h3-10,12-13,16,22-23,26H,11,14-15H2,1-2H3,(H,38,42).
What are the key properties of N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 733.00 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59134206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).