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

C32H34F5N7 — CID 89450703

IUPAC5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCCCC3)CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C32H34F5N7/c33-24-7-4-21(5-8-24)28-29(38)39-20-40-31(28)43-14-10-22(11-15-43)30-41-27(19-44(30)17-16-42-12-2-1-3-13-42)23-6-9-26(34)25(18-23)32(35,36)37/h4-9,18-20,22H,1-3,10-17H2,(H2,38,39,40)
InChIKeyDUXGYYIANJMODE-UHFFFAOYSA-N
MW611.66 g/mol
LogP6.76
Rot. Bonds7

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

5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 89450703) has the molecular formula C32H34F5N7 and a molecular weight of 611.66 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-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-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID89450703
Molecular FormulaC32H34F5N7
Molecular Weight611.66 g/mol
Exact Mass611.28
IUPAC Name5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCCCC3)CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C32H34F5N7/c33-24-7-4-21(5-8-24)28-29(38)39-20-40-31(28)43-14-10-22(11-15-43)30-41-27(19-44(30)17-16-42-12-2-1-3-13-42)23-6-9-26(34)25(18-23)32(35,36)37/h4-9,18-20,22H,1-3,10-17H2,(H2,38,39,40)
InChIKeyDUXGYYIANJMODE-UHFFFAOYSA-N
XLogP6.76
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-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-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 89450703) is 5-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is Nc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCCCC3)CC2)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-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 DUXGYYIANJMODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F5N7/c33-24-7-4-21(5-8-24)28-29(38)39-20-40-31(28)43-14-10-22(11-15-43)30-41-27(19-44(30)17-16-42-12-2-1-3-13-42)23-6-9-26(34)25(18-23)32(35,36)37/h4-9,18-20,22H,1-3,10-17H2,(H2,38,39,40).
What are the key properties of 5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
5-(4-fluorophenyl)-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 611.66 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-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 89450703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).