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

C37H36F3N5O2 — CID 11433670

IUPACbenzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESC[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCN(C(=O)OCc4ccccc4)CC3)n2C)ccn1)c1ccccc1
InChIInChI=1S/C37H36F3N5O2/c1-25(27-12-7-4-8-13-27)42-32-23-30(16-19-41-32)34-33(29-14-9-15-31(22-29)37(38,39)40)43-35(44(34)2)28-17-20-45(21-18-28)36(46)47-24-26-10-5-3-6-11-26/h3-16,19,22-23,25,28H,17-18,20-21,24H2,1-2H3,(H,41,42)/t25-/m0/s1
InChIKeyDWEKMBAJBMHEAB-VWLOTQADSA-N
MW639.72 g/mol
LogP8.86
Rot. Bonds8

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

benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 11433670) has the molecular formula C37H36F3N5O2 and a molecular weight of 639.72 g/mol. Its IUPAC name is benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
PubChem CID11433670
Molecular FormulaC37H36F3N5O2
Molecular Weight639.72 g/mol
Exact Mass639.28
IUPAC Namebenzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESC[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCN(C(=O)OCc4ccccc4)CC3)n2C)ccn1)c1ccccc1
InChIInChI=1S/C37H36F3N5O2/c1-25(27-12-7-4-8-13-27)42-32-23-30(16-19-41-32)34-33(29-14-9-15-31(22-29)37(38,39)40)43-35(44(34)2)28-17-20-45(21-18-28)36(46)47-24-26-10-5-3-6-11-26/h3-16,19,22-23,25,28H,17-18,20-21,24H2,1-2H3,(H,41,42)/t25-/m0/s1
InChIKeyDWEKMBAJBMHEAB-VWLOTQADSA-N
XLogP8.86
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (CID 11433670) is benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-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]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCN(C(=O)OCc4ccccc4)CC3)n2C)ccn1)c1ccccc1.
What is the InChIKey of benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is DWEKMBAJBMHEAB-VWLOTQADSA-N. The full InChI is InChI=1S/C37H36F3N5O2/c1-25(27-12-7-4-8-13-27)42-32-23-30(16-19-41-32)34-33(29-14-9-15-31(22-29)37(38,39)40)43-35(44(34)2)28-17-20-45(21-18-28)36(46)47-24-26-10-5-3-6-11-26/h3-16,19,22-23,25,28H,17-18,20-21,24H2,1-2H3,(H,41,42)/t25-/m0/s1.
What are the key properties of benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 639.72 g/mol, XLogP of 8.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11433670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).