[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol

C22H23Cl2F3N4O — CID 145203607

IUPAC[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol
SMILESCc1cc(C(F)(F)F)cc2c1nc(Cc1c(Cl)ccc(C(O)N3CCNCC3)c1Cl)n2C
InChIInChI=1S/C22H23Cl2F3N4O/c1-12-9-13(22(25,26)27)10-17-20(12)29-18(30(17)2)11-15-16(23)4-3-14(19(15)24)21(32)31-7-5-28-6-8-31/h3-4,9-10,21,28,32H,5-8,11H2,1-2H3
InChIKeyKNKHHJZARKIKRA-UHFFFAOYSA-N
MW487.35 g/mol
LogP4.69
Rot. Bonds4

About [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol

[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol (PubChem CID 145203607) has the molecular formula C22H23Cl2F3N4O and a molecular weight of 487.35 g/mol. Its IUPAC name is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol.

Molecular Properties

Compound Name[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol
PubChem CID145203607
Molecular FormulaC22H23Cl2F3N4O
Molecular Weight487.35 g/mol
Exact Mass486.12
IUPAC Name[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol
SMILESCc1cc(C(F)(F)F)cc2c1nc(Cc1c(Cl)ccc(C(O)N3CCNCC3)c1Cl)n2C
InChIInChI=1S/C22H23Cl2F3N4O/c1-12-9-13(22(25,26)27)10-17-20(12)29-18(30(17)2)11-15-16(23)4-3-14(19(15)24)21(32)31-7-5-28-6-8-31/h3-4,9-10,21,28,32H,5-8,11H2,1-2H3
InChIKeyKNKHHJZARKIKRA-UHFFFAOYSA-N
XLogP4.69
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol?
The IUPAC name of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol (CID 145203607) is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol.
What is the SMILES notation for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol?
The canonical SMILES for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol is Cc1cc(C(F)(F)F)cc2c1nc(Cc1c(Cl)ccc(C(O)N3CCNCC3)c1Cl)n2C.
What is the InChIKey of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol?
The InChIKey is KNKHHJZARKIKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F3N4O/c1-12-9-13(22(25,26)27)10-17-20(12)29-18(30(17)2)11-15-16(23)4-3-14(19(15)24)21(32)31-7-5-28-6-8-31/h3-4,9-10,21,28,32H,5-8,11H2,1-2H3.
What are the key properties of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol?
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol has a molecular weight of 487.35 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-piperazin-1-ylmethanol is sourced from PubChem (CID 145203607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).