ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C40H48F6N6O5 — CID 140907811

About ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 140907811) has the molecular formula C40H48F6N6O5 and a molecular weight of 806.85 g/mol. Its IUPAC name is ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• PubChem CID: 140907811
• Molecular Formula: C40H48F6N6O5
• Molecular Weight: 806.85 g/mol
• Exact Mass: 806.36
• IUPAC Name: ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2Cn2ccnc2NC(=O)[C@]2(F)CN(C3CCN(C(=O)OC(C)(C)C)CC3)C[C@H]2c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C40H48F6N6O5/c1-5-56-34(53)25-10-15-49(16-11-25)33-20-27(40(44,45)46)7-6-26(33)22-51-19-14-47-36(51)48-35(54)39(43)24-52(23-31(39)30-9-8-28(41)21-32(30)42)29-12-17-50(18-13-29)37(55)57-38(2,3)4/h6-9,14,19-21,25,29,31H,5,10-13,15-18,22-24H2,1-4H3,(H,47,48,54)/t31-,39-/m0/s1
• InChIKey: VXDXXDRPYZSILA-XSEQESSCSA-N
• XLogP: 7.15
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.85
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 140907811) is ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2Cn2ccnc2NC(=O)[C@]2(F)CN(C3CCN(C(=O)OC(C)(C)C)CC3)C[C@H]2c2ccc(F)cc2F)CC1.

What is the InChIKey of ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The InChIKey is VXDXXDRPYZSILA-XSEQESSCSA-N. The full InChI is InChI=1S/C40H48F6N6O5/c1-5-56-34(53)25-10-15-49(16-11-25)33-20-27(40(44,45)46)7-6-26(33)22-51-19-14-47-36(51)48-35(54)39(43)24-52(23-31(39)30-9-8-28(41)21-32(30)42)29-12-17-50(18-13-29)37(55)57-38(2,3)4/h6-9,14,19-21,25,29,31H,5,10-13,15-18,22-24H2,1-4H3,(H,47,48,54)/t31-,39-/m0/s1.

What are the key properties of ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 806.85 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 140907811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).