3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one

C26H28Cl2N4O — CID 68648460

IUPAC3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one
SMILESCN(C)c1ccc(-c2cc(Cl)c(CC3CCN([C@@H]4CCc5nc[nH]c5C4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C26H28Cl2N4O/c1-31(2)19-5-3-16(4-6-19)18-12-22(27)21(23(28)13-18)11-17-9-10-32(26(17)33)20-7-8-24-25(14-20)30-15-29-24/h3-6,12-13,15,17,20H,7-11,14H2,1-2H3,(H,29,30)/t17?,20-/m1/s1
InChIKeyKIUMDEJESDJGQD-UUSAFJCLSA-N
MW483.44 g/mol
LogP5.40
Rot. Bonds5

About 3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one

3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one (PubChem CID 68648460) has the molecular formula C26H28Cl2N4O and a molecular weight of 483.44 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one
PubChem CID68648460
Molecular FormulaC26H28Cl2N4O
Molecular Weight483.44 g/mol
Exact Mass482.16
IUPAC Name3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one
SMILESCN(C)c1ccc(-c2cc(Cl)c(CC3CCN([C@@H]4CCc5nc[nH]c5C4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C26H28Cl2N4O/c1-31(2)19-5-3-16(4-6-19)18-12-22(27)21(23(28)13-18)11-17-9-10-32(26(17)33)20-7-8-24-25(14-20)30-15-29-24/h3-6,12-13,15,17,20H,7-11,14H2,1-2H3,(H,29,30)/t17?,20-/m1/s1
InChIKeyKIUMDEJESDJGQD-UUSAFJCLSA-N
XLogP5.40
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one (CID 68648460) is 3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one is CN(C)c1ccc(-c2cc(Cl)c(CC3CCN([C@@H]4CCc5nc[nH]c5C4)C3=O)c(Cl)c2)cc1.
What is the InChIKey of 3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one?
The InChIKey is KIUMDEJESDJGQD-UUSAFJCLSA-N. The full InChI is InChI=1S/C26H28Cl2N4O/c1-31(2)19-5-3-16(4-6-19)18-12-22(27)21(23(28)13-18)11-17-9-10-32(26(17)33)20-7-8-24-25(14-20)30-15-29-24/h3-6,12-13,15,17,20H,7-11,14H2,1-2H3,(H,29,30)/t17?,20-/m1/s1.
What are the key properties of 3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one?
3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one has a molecular weight of 483.44 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 68648460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).