tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

C32H35F3N6O2 — CID 46946614

IUPACtert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESC[C@@H](Nc1nccc(-c2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C32H35F3N6O2/c1-20(21-9-6-5-7-10-21)37-29-36-16-13-25(38-29)27-26(23-11-8-12-24(19-23)32(33,34)35)39-28(40-27)22-14-17-41(18-15-22)30(42)43-31(2,3)4/h5-13,16,19-20,22H,14-15,17-18H2,1-4H3,(H,39,40)(H,36,37,38)/t20-/m1/s1
InChIKeyZMIBNPSUDIAPAE-HXUWFJFHSA-N
MW592.67 g/mol
LogP7.84
Rot. Bonds6

About tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 46946614) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID46946614
Molecular FormulaC32H35F3N6O2
Molecular Weight592.67 g/mol
Exact Mass592.28
IUPAC Nametert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESC[C@@H](Nc1nccc(-c2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C32H35F3N6O2/c1-20(21-9-6-5-7-10-21)37-29-36-16-13-25(38-29)27-26(23-11-8-12-24(19-23)32(33,34)35)39-28(40-27)22-14-17-41(18-15-22)30(42)43-31(2,3)4/h5-13,16,19-20,22H,14-15,17-18H2,1-4H3,(H,39,40)(H,36,37,38)/t20-/m1/s1
InChIKeyZMIBNPSUDIAPAE-HXUWFJFHSA-N
XLogP7.84
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 46946614) is tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is C[C@@H](Nc1nccc(-c2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ZMIBNPSUDIAPAE-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-20(21-9-6-5-7-10-21)37-29-36-16-13-25(38-29)27-26(23-11-8-12-24(19-23)32(33,34)35)39-28(40-27)22-14-17-41(18-15-22)30(42)43-31(2,3)4/h5-13,16,19-20,22H,14-15,17-18H2,1-4H3,(H,39,40)(H,36,37,38)/t20-/m1/s1.
What are the key properties of tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 592.67 g/mol, XLogP of 7.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46946614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).