4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine

C24H21F4N5O2 — CID 142742978

IUPAC4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESCOc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C24H21F4N5O2/c1-34-16-3-5-20-19(13-16)31-22(14-2-4-18(25)17(12-14)24(26,27)28)33(20)21-6-9-29-23(32-21)30-15-7-10-35-11-8-15/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,29,30,32)
InChIKeyLLXKPFVEFKGRQX-UHFFFAOYSA-N
MW487.46 g/mol
LogP5.24
Rot. Bonds5

About 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine

4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 142742978) has the molecular formula C24H21F4N5O2 and a molecular weight of 487.46 g/mol. Its IUPAC name is 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID142742978
Molecular FormulaC24H21F4N5O2
Molecular Weight487.46 g/mol
Exact Mass487.16
IUPAC Name4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESCOc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C24H21F4N5O2/c1-34-16-3-5-20-19(13-16)31-22(14-2-4-18(25)17(12-14)24(26,27)28)33(20)21-6-9-29-23(32-21)30-15-7-10-35-11-8-15/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,29,30,32)
InChIKeyLLXKPFVEFKGRQX-UHFFFAOYSA-N
XLogP5.24
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 142742978) is 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine is COc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(NC2CCOCC2)n1.
What is the InChIKey of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is LLXKPFVEFKGRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O2/c1-34-16-3-5-20-19(13-16)31-22(14-2-4-18(25)17(12-14)24(26,27)28)33(20)21-6-9-29-23(32-21)30-15-7-10-35-11-8-15/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,29,30,32).
What are the key properties of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 487.46 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 142742978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).