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

C34H40F4N4O4 — CID 86641604

IUPACbenzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C[C@H]2CCCCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C34H40F4N4O4/c1-33(2,3)46-31(43)40-17-14-24(15-18-40)30-39-29(25-12-13-28(35)27(19-25)34(36,37)38)21-41(30)20-26-11-7-8-16-42(26)32(44)45-22-23-9-5-4-6-10-23/h4-6,9-10,12-13,19,21,24,26H,7-8,11,14-18,20,22H2,1-3H3/t26-/m1/s1
InChIKeyGZWBYJYRHPKPPI-AREMUKBSSA-N
MW644.71 g/mol
LogP8.01
Rot. Bonds6

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

benzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 86641604) has the molecular formula C34H40F4N4O4 and a molecular weight of 644.71 g/mol. Its IUPAC name is benzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID86641604
Molecular FormulaC34H40F4N4O4
Molecular Weight644.71 g/mol
Exact Mass644.30
IUPAC Namebenzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C[C@H]2CCCCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C34H40F4N4O4/c1-33(2,3)46-31(43)40-17-14-24(15-18-40)30-39-29(25-12-13-28(35)27(19-25)34(36,37)38)21-41(30)20-26-11-7-8-16-42(26)32(44)45-22-23-9-5-4-6-10-23/h4-6,9-10,12-13,19,21,24,26H,7-8,11,14-18,20,22H2,1-3H3/t26-/m1/s1
InChIKeyGZWBYJYRHPKPPI-AREMUKBSSA-N
XLogP8.01
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.71
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate (CID 86641604) is benzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C[C@H]2CCCCN2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is GZWBYJYRHPKPPI-AREMUKBSSA-N. The full InChI is InChI=1S/C34H40F4N4O4/c1-33(2,3)46-31(43)40-17-14-24(15-18-40)30-39-29(25-12-13-28(35)27(19-25)34(36,37)38)21-41(30)20-26-11-7-8-16-42(26)32(44)45-22-23-9-5-4-6-10-23/h4-6,9-10,12-13,19,21,24,26H,7-8,11,14-18,20,22H2,1-3H3/t26-/m1/s1.
What are the key properties of benzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
benzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 644.71 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86641604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).