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

C27H27Cl3F2N4O5S — CID 59134077

IUPACN-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide
SMILESO=C(NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(CC(F)F)C(=O)C(Cc3ccc(Cl)cc3)N2C1=O)C1CCC1
InChIInChI=1S/C27H27Cl3F2N4O5S/c28-17-6-4-15(5-7-17)10-21-27(39)34(13-23(31)32)14-24-35(42(40,41)22-9-8-18(29)11-19(22)30)12-20(26(38)36(21)24)33-25(37)16-2-1-3-16/h4-9,11,16,20-21,23-24H,1-3,10,12-14H2,(H,33,37)
InChIKeyBBROFTMAVBXJFZ-UHFFFAOYSA-N
MW663.96 g/mol
LogP3.81
Rot. Bonds8

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

N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide (PubChem CID 59134077) has the molecular formula C27H27Cl3F2N4O5S and a molecular weight of 663.96 g/mol. Its IUPAC name is N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide
PubChem CID59134077
Molecular FormulaC27H27Cl3F2N4O5S
Molecular Weight663.96 g/mol
Exact Mass662.07
IUPAC NameN-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide
SMILESO=C(NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(CC(F)F)C(=O)C(Cc3ccc(Cl)cc3)N2C1=O)C1CCC1
InChIInChI=1S/C27H27Cl3F2N4O5S/c28-17-6-4-15(5-7-17)10-21-27(39)34(13-23(31)32)14-24-35(42(40,41)22-9-8-18(29)11-19(22)30)12-20(26(38)36(21)24)33-25(37)16-2-1-3-16/h4-9,11,16,20-21,23-24H,1-3,10,12-14H2,(H,33,37)
InChIKeyBBROFTMAVBXJFZ-UHFFFAOYSA-N
XLogP3.81
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.96
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide 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-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide (CID 59134077) is N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide is O=C(NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(CC(F)F)C(=O)C(Cc3ccc(Cl)cc3)N2C1=O)C1CCC1.
What is the InChIKey of N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide?
The InChIKey is BBROFTMAVBXJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3F2N4O5S/c28-17-6-4-15(5-7-17)10-21-27(39)34(13-23(31)32)14-24-35(42(40,41)22-9-8-18(29)11-19(22)30)12-20(26(38)36(21)24)33-25(37)16-2-1-3-16/h4-9,11,16,20-21,23-24H,1-3,10,12-14H2,(H,33,37).
What are the key properties of N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide?
N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide has a molecular weight of 663.96 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2-difluoroethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 59134077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).