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

C27H26F4N6O — CID 89445388

IUPAC6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(3-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)c1
InChIInChI=1S/C27H26F4N6O/c1-36-14-22(17-6-7-21(28)20(13-17)27(29,30)31)35-25(36)16-8-10-37(11-9-16)26-23(24(32)33-15-34-26)18-4-3-5-19(12-18)38-2/h3-7,12-16H,8-11H2,1-2H3,(H2,32,33,34)
InChIKeyPYVHHEOUHXCERI-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-(3-methoxyphenyl)pyrimidin-4-amine

6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(3-methoxyphenyl)pyrimidin-4-amine (PubChem CID 89445388) 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-(3-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(3-methoxyphenyl)pyrimidin-4-amine
PubChem CID89445388
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-(3-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)c1
InChIInChI=1S/C27H26F4N6O/c1-36-14-22(17-6-7-21(28)20(13-17)27(29,30)31)35-25(36)16-8-10-37(11-9-16)26-23(24(32)33-15-34-26)18-4-3-5-19(12-18)38-2/h3-7,12-16H,8-11H2,1-2H3,(H2,32,33,34)
InChIKeyPYVHHEOUHXCERI-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-(3-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(3-methoxyphenyl)pyrimidin-4-amine (CID 89445388) is 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(3-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-(3-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(3-methoxyphenyl)pyrimidin-4-amine is COc1cccc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)c1.
What is the InChIKey of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(3-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is PYVHHEOUHXCERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O/c1-36-14-22(17-6-7-21(28)20(13-17)27(29,30)31)35-25(36)16-8-10-37(11-9-16)26-23(24(32)33-15-34-26)18-4-3-5-19(12-18)38-2/h3-7,12-16H,8-11H2,1-2H3,(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-(3-methoxyphenyl)pyrimidin-4-amine?
6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(3-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-(3-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 89445388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).