2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine

C25H21F3N4O — CID 141435941

IUPAC2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine
SMILESCn1c(CCN2Cc3cc(-c4ccc(OC(F)(F)F)cc4)ccc3C=N2)nc2ccccc21
InChIInChI=1S/C25H21F3N4O/c1-31-23-5-3-2-4-22(23)30-24(31)12-13-32-16-20-14-18(6-7-19(20)15-29-32)17-8-10-21(11-9-17)33-25(26,27)28/h2-11,14-15H,12-13,16H2,1H3
InChIKeyYRJNNUASYROEPI-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.53
Rot. Bonds5

About 2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine

2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine (PubChem CID 141435941) has the molecular formula C25H21F3N4O and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine.

Molecular Properties

Compound Name2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine
PubChem CID141435941
Molecular FormulaC25H21F3N4O
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine
SMILESCn1c(CCN2Cc3cc(-c4ccc(OC(F)(F)F)cc4)ccc3C=N2)nc2ccccc21
InChIInChI=1S/C25H21F3N4O/c1-31-23-5-3-2-4-22(23)30-24(31)12-13-32-16-20-14-18(6-7-19(20)15-29-32)17-8-10-21(11-9-17)33-25(26,27)28/h2-11,14-15H,12-13,16H2,1H3
InChIKeyYRJNNUASYROEPI-UHFFFAOYSA-N
XLogP5.53
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine?
The IUPAC name of 2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine (CID 141435941) is 2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine.
What is the SMILES notation for 2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine?
The canonical SMILES for 2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine is Cn1c(CCN2Cc3cc(-c4ccc(OC(F)(F)F)cc4)ccc3C=N2)nc2ccccc21.
What is the InChIKey of 2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine?
The InChIKey is YRJNNUASYROEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O/c1-31-23-5-3-2-4-22(23)30-24(31)12-13-32-16-20-14-18(6-7-19(20)15-29-32)17-8-10-21(11-9-17)33-25(26,27)28/h2-11,14-15H,12-13,16H2,1H3.
What are the key properties of 2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine?
2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine has a molecular weight of 450.46 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine is sourced from PubChem (CID 141435941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).