4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide

C30H27Cl2FN6O4S — CID 59923765

IUPAC4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide
SMILESC[C@@]1(Cc2ccc(-c3cccc(F)c3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(N)=O)CC3)n21
InChIInChI=1S/C30H27Cl2FN6O4S/c1-30(17-19-5-7-20(8-6-19)21-3-2-4-24(33)13-21)27(40)38(25-15-22(31)14-23(32)16-25)29-35-18-26(39(29)30)44(42,43)37-11-9-36(10-12-37)28(34)41/h2-8,13-16,18H,9-12,17H2,1H3,(H2,34,41)/t30-/m1/s1
InChIKeyVZTHPAAVSKSFQH-SSEXGKCCSA-N
MW657.56 g/mol
LogP5.02
Rot. Bonds6

About 4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide

4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide (PubChem CID 59923765) has the molecular formula C30H27Cl2FN6O4S and a molecular weight of 657.56 g/mol. Its IUPAC name is 4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide
PubChem CID59923765
Molecular FormulaC30H27Cl2FN6O4S
Molecular Weight657.56 g/mol
Exact Mass656.12
IUPAC Name4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide
SMILESC[C@@]1(Cc2ccc(-c3cccc(F)c3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(N)=O)CC3)n21
InChIInChI=1S/C30H27Cl2FN6O4S/c1-30(17-19-5-7-20(8-6-19)21-3-2-4-24(33)13-21)27(40)38(25-15-22(31)14-23(32)16-25)29-35-18-26(39(29)30)44(42,43)37-11-9-36(10-12-37)28(34)41/h2-8,13-16,18H,9-12,17H2,1H3,(H2,34,41)/t30-/m1/s1
InChIKeyVZTHPAAVSKSFQH-SSEXGKCCSA-N
XLogP5.02
TPSA121.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide?
The IUPAC name of 4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide (CID 59923765) is 4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide is C[C@@]1(Cc2ccc(-c3cccc(F)c3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(N)=O)CC3)n21.
What is the InChIKey of 4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide?
The InChIKey is VZTHPAAVSKSFQH-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H27Cl2FN6O4S/c1-30(17-19-5-7-20(8-6-19)21-3-2-4-24(33)13-21)27(40)38(25-15-22(31)14-23(32)16-25)29-35-18-26(39(29)30)44(42,43)37-11-9-36(10-12-37)28(34)41/h2-8,13-16,18H,9-12,17H2,1H3,(H2,34,41)/t30-/m1/s1.
What are the key properties of 4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide?
4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide has a molecular weight of 657.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 59923765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).