benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate

C33H38F4N4O4 — CID 67264883

IUPACbenzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C33H38F4N4O4/c1-32(2,3)45-31(43)39-16-13-23(14-17-39)29-38-28(24-11-12-27(34)26(18-24)33(35,36)37)20-41(29)25-10-7-15-40(19-25)30(42)44-21-22-8-5-4-6-9-22/h4-6,8-9,11-12,18,20,23,25H,7,10,13-17,19,21H2,1-3H3/t25-/m1/s1
InChIKeyOPKVUYXYGYRILZ-RUZDIDTESA-N
MW630.68 g/mol
LogP7.80
Rot. Bonds5

About benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate

benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 67264883) has the molecular formula C33H38F4N4O4 and a molecular weight of 630.68 g/mol. Its IUPAC name is benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
PubChem CID67264883
Molecular FormulaC33H38F4N4O4
Molecular Weight630.68 g/mol
Exact Mass630.28
IUPAC Namebenzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C33H38F4N4O4/c1-32(2,3)45-31(43)39-16-13-23(14-17-39)29-38-28(24-11-12-27(34)26(18-24)33(35,36)37)20-41(29)25-10-7-15-40(19-25)30(42)44-21-22-8-5-4-6-9-22/h4-6,8-9,11-12,18,20,23,25H,7,10,13-17,19,21H2,1-3H3/t25-/m1/s1
InChIKeyOPKVUYXYGYRILZ-RUZDIDTESA-N
XLogP7.80
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (CID 67264883) is benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)CC1.
What is the InChIKey of benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is OPKVUYXYGYRILZ-RUZDIDTESA-N. The full InChI is InChI=1S/C33H38F4N4O4/c1-32(2,3)45-31(43)39-16-13-23(14-17-39)29-38-28(24-11-12-27(34)26(18-24)33(35,36)37)20-41(29)25-10-7-15-40(19-25)30(42)44-21-22-8-5-4-6-9-22/h4-6,8-9,11-12,18,20,23,25H,7,10,13-17,19,21H2,1-3H3/t25-/m1/s1.
What are the key properties of benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 630.68 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67264883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).