6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine

C27H26F4N6O — CID 89442775

IUPAC6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)cc1
InChIInChI=1S/C27H26F4N6O/c1-36-14-22(18-5-8-21(28)20(13-18)27(29,30)31)35-25(36)17-9-11-37(12-10-17)26-23(24(32)33-15-34-26)16-3-6-19(38-2)7-4-16/h3-8,13-15,17H,9-12H2,1-2H3,(H2,32,33,34)
InChIKeyJBXFRDRWIIKKEZ-UHFFFAOYSA-N
MW526.54 g/mol
LogP5.68
Rot. Bonds5

About 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine

6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine (PubChem CID 89442775) has the molecular formula C27H26F4N6O and a molecular weight of 526.54 g/mol. Its IUPAC name is 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine
PubChem CID89442775
Molecular FormulaC27H26F4N6O
Molecular Weight526.54 g/mol
Exact Mass526.21
IUPAC Name6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)cc1
InChIInChI=1S/C27H26F4N6O/c1-36-14-22(18-5-8-21(28)20(13-18)27(29,30)31)35-25(36)17-9-11-37(12-10-17)26-23(24(32)33-15-34-26)16-3-6-19(38-2)7-4-16/h3-8,13-15,17H,9-12H2,1-2H3,(H2,32,33,34)
InChIKeyJBXFRDRWIIKKEZ-UHFFFAOYSA-N
XLogP5.68
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine (CID 89442775) is 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine is COc1ccc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)cc1.
What is the InChIKey of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is JBXFRDRWIIKKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O/c1-36-14-22(18-5-8-21(28)20(13-18)27(29,30)31)35-25(36)17-9-11-37(12-10-17)26-23(24(32)33-15-34-26)16-3-6-19(38-2)7-4-16/h3-8,13-15,17H,9-12H2,1-2H3,(H2,32,33,34).
What are the key properties of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine?
6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 526.54 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(4-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 89442775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).