tert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate

C33H36F3N7O3 — CID 70157631

IUPACtert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate
SMILESC[C@H](Nc1nccc(-n2cc(C(=O)N(C(=O)OC(C)(C)C)C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C33H36F3N7O3/c1-21(22-9-6-5-7-10-22)39-30-38-18-15-27(41-30)42-20-26(40-28(42)23-11-8-12-24(19-23)33(34,35)36)29(44)43(25-13-16-37-17-14-25)31(45)46-32(2,3)4/h5-12,15,18-21,25,37H,13-14,16-17H2,1-4H3,(H,38,39,41)/t21-/m0/s1
InChIKeyQBYFEJTYKAFLIL-NRFANRHFSA-N
MW635.69 g/mol
LogP6.65
Rot. Bonds7

About tert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate

tert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate (PubChem CID 70157631) has the molecular formula C33H36F3N7O3 and a molecular weight of 635.69 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate
PubChem CID70157631
Molecular FormulaC33H36F3N7O3
Molecular Weight635.69 g/mol
Exact Mass635.28
IUPAC Nametert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate
SMILESC[C@H](Nc1nccc(-n2cc(C(=O)N(C(=O)OC(C)(C)C)C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C33H36F3N7O3/c1-21(22-9-6-5-7-10-22)39-30-38-18-15-27(41-30)42-20-26(40-28(42)23-11-8-12-24(19-23)33(34,35)36)29(44)43(25-13-16-37-17-14-25)31(45)46-32(2,3)4/h5-12,15,18-21,25,37H,13-14,16-17H2,1-4H3,(H,38,39,41)/t21-/m0/s1
InChIKeyQBYFEJTYKAFLIL-NRFANRHFSA-N
XLogP6.65
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate (CID 70157631) is tert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate is C[C@H](Nc1nccc(-n2cc(C(=O)N(C(=O)OC(C)(C)C)C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate?
The InChIKey is QBYFEJTYKAFLIL-NRFANRHFSA-N. The full InChI is InChI=1S/C33H36F3N7O3/c1-21(22-9-6-5-7-10-22)39-30-38-18-15-27(41-30)42-20-26(40-28(42)23-11-8-12-24(19-23)33(34,35)36)29(44)43(25-13-16-37-17-14-25)31(45)46-32(2,3)4/h5-12,15,18-21,25,37H,13-14,16-17H2,1-4H3,(H,38,39,41)/t21-/m0/s1.
What are the key properties of tert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate?
tert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate has a molecular weight of 635.69 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carbonyl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 70157631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).