benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate

C36H35F3N6O2 — CID 10532174

IUPACbenzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESC[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCN(C(=O)OCc4ccccc4)CC3)n2C)n1)c1ccccc1
InChIInChI=1S/C36H35F3N6O2/c1-24(26-12-7-4-8-13-26)41-34-40-19-16-30(42-34)32-31(28-14-9-15-29(22-28)36(37,38)39)43-33(44(32)2)27-17-20-45(21-18-27)35(46)47-23-25-10-5-3-6-11-25/h3-16,19,22,24,27H,17-18,20-21,23H2,1-2H3,(H,40,41,42)/t24-/m0/s1
InChIKeyFJSGOBGIWMSKOD-DEOSSOPVSA-N
MW640.71 g/mol
LogP8.25
Rot. Bonds8

About benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate

benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 10532174) has the molecular formula C36H35F3N6O2 and a molecular weight of 640.71 g/mol. Its IUPAC name is benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
PubChem CID10532174
Molecular FormulaC36H35F3N6O2
Molecular Weight640.71 g/mol
Exact Mass640.28
IUPAC Namebenzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESC[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCN(C(=O)OCc4ccccc4)CC3)n2C)n1)c1ccccc1
InChIInChI=1S/C36H35F3N6O2/c1-24(26-12-7-4-8-13-26)41-34-40-19-16-30(42-34)32-31(28-14-9-15-29(22-28)36(37,38)39)43-33(44(32)2)27-17-20-45(21-18-27)35(46)47-23-25-10-5-3-6-11-25/h3-16,19,22,24,27H,17-18,20-21,23H2,1-2H3,(H,40,41,42)/t24-/m0/s1
InChIKeyFJSGOBGIWMSKOD-DEOSSOPVSA-N
XLogP8.25
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (CID 10532174) is benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCN(C(=O)OCc4ccccc4)CC3)n2C)n1)c1ccccc1.
What is the InChIKey of benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is FJSGOBGIWMSKOD-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H35F3N6O2/c1-24(26-12-7-4-8-13-26)41-34-40-19-16-30(42-34)32-31(28-14-9-15-29(22-28)36(37,38)39)43-33(44(32)2)27-17-20-45(21-18-27)35(46)47-23-25-10-5-3-6-11-25/h3-16,19,22,24,27H,17-18,20-21,23H2,1-2H3,(H,40,41,42)/t24-/m0/s1.
What are the key properties of benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 640.71 g/mol, XLogP of 8.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10532174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).