4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine

C28H29F3N6 — CID 656907

IUPAC4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1
InChIInChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m1/s1
InChIKeyQICPQLFMWYQJGX-GOSISDBHSA-N
MW506.58 g/mol
LogP6.20
Rot. Bonds6

About 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine

4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 656907) has the molecular formula C28H29F3N6 and a molecular weight of 506.58 g/mol. Its IUPAC name is 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine
PubChem CID656907
Molecular FormulaC28H29F3N6
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Name4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1
InChIInChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m1/s1
InChIKeyQICPQLFMWYQJGX-GOSISDBHSA-N
XLogP6.20
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine (CID 656907) is 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine is C[C@@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1.
What is the InChIKey of 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is QICPQLFMWYQJGX-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m1/s1.
What are the key properties of 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine?
4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 506.58 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 656907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).