US10106501, Example BJ-3

C21H18Cl2F3N3O2 — CID 124122878

IUPAC[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCC1=CC(=CC2=C1N=C(N2C)CC3=C(C=CC(=C3Cl)C(=O)N4CC(C4)O)Cl)C(F)(F)F
InChIInChI=1S/C21H18Cl2F3N3O2/c1-10-5-11(21(24,25)26)6-16-19(10)27-17(28(16)2)7-14-15(22)4-3-13(18(14)23)20(31)29-8-12(30)9-29/h3-6,12,30H,7-9H2,1-2H3
InChIKeyJENNBNIJQFIDIC-UHFFFAOYSA-N
MW472.30 g/mol
LogP4.50
Rot. Bonds3

About US10106501, Example BJ-3

US10106501, Example BJ-3 (PubChem CID 124122878) has the molecular formula C21H18Cl2F3N3O2 and a molecular weight of 472.30 g/mol. Its IUPAC name is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound NameUS10106501, Example BJ-3
PubChem CID124122878
Molecular FormulaC21H18Cl2F3N3O2
Molecular Weight472.30 g/mol
Exact Mass471.07
IUPAC Name[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCC1=CC(=CC2=C1N=C(N2C)CC3=C(C=CC(=C3Cl)C(=O)N4CC(C4)O)Cl)C(F)(F)F
InChIInChI=1S/C21H18Cl2F3N3O2/c1-10-5-11(21(24,25)26)6-16-19(10)27-17(28(16)2)7-14-15(22)4-3-13(18(14)23)20(31)29-8-12(30)9-29/h3-6,12,30H,7-9H2,1-2H3
InChIKeyJENNBNIJQFIDIC-UHFFFAOYSA-N
XLogP4.50
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity679

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of US10106501, Example BJ-3?
The IUPAC name of US10106501, Example BJ-3 (CID 124122878) is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for US10106501, Example BJ-3?
The canonical SMILES for US10106501, Example BJ-3 is CC1=CC(=CC2=C1N=C(N2C)CC3=C(C=CC(=C3Cl)C(=O)N4CC(C4)O)Cl)C(F)(F)F.
What is the InChIKey of US10106501, Example BJ-3?
The InChIKey is JENNBNIJQFIDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O2/c1-10-5-11(21(24,25)26)6-16-19(10)27-17(28(16)2)7-14-15(22)4-3-13(18(14)23)20(31)29-8-12(30)9-29/h3-6,12,30H,7-9H2,1-2H3.
What are the key properties of US10106501, Example BJ-3?
US10106501, Example BJ-3 has a molecular weight of 472.30 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for US10106501, Example BJ-3 is sourced from PubChem (CID 124122878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).