5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

C28H33F4N7 — CID 89445538

IUPAC5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESC=Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCCCC2)CC1
InChIInChI=1S/C28H33F4N7/c1-2-21-25(33)34-18-35-27(21)38-12-8-19(9-13-38)26-36-24(17-39(26)15-14-37-10-4-3-5-11-37)20-6-7-23(29)22(16-20)28(30,31)32/h2,6-7,16-19H,1,3-5,8-15H2,(H2,33,34,35)
InChIKeyQYOOPWNXGCHVME-UHFFFAOYSA-N
MW543.61 g/mol
LogP5.59
Rot. Bonds7

About 5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 89445538) has the molecular formula C28H33F4N7 and a molecular weight of 543.61 g/mol. Its IUPAC name is 5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID89445538
Molecular FormulaC28H33F4N7
Molecular Weight543.61 g/mol
Exact Mass543.27
IUPAC Name5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESC=Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCCCC2)CC1
InChIInChI=1S/C28H33F4N7/c1-2-21-25(33)34-18-35-27(21)38-12-8-19(9-13-38)26-36-24(17-39(26)15-14-37-10-4-3-5-11-37)20-6-7-23(29)22(16-20)28(30,31)32/h2,6-7,16-19H,1,3-5,8-15H2,(H2,33,34,35)
InChIKeyQYOOPWNXGCHVME-UHFFFAOYSA-N
XLogP5.59
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 89445538) is 5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is C=Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCCCC2)CC1.
What is the InChIKey of 5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is QYOOPWNXGCHVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N7/c1-2-21-25(33)34-18-35-27(21)38-12-8-19(9-13-38)26-36-24(17-39(26)15-14-37-10-4-3-5-11-37)20-6-7-23(29)22(16-20)28(30,31)32/h2,6-7,16-19H,1,3-5,8-15H2,(H2,33,34,35).
What are the key properties of 5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 543.61 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 89445538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).