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

C33H38F4N4O4 — CID 89442782

IUPACbenzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C33H38F4N4O4/c1-32(2,3)45-31(43)41-15-7-10-25(41)19-40-20-28(24-11-12-27(34)26(18-24)33(35,36)37)38-29(40)23-13-16-39(17-14-23)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
InChIKeyNCPMCPRJEVFQDQ-UHFFFAOYSA-N
MW630.68 g/mol
LogP7.62
Rot. Bonds6

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

benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 89442782) has the molecular formula C33H38F4N4O4 and a molecular weight of 630.68 g/mol. Its IUPAC name is benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate
PubChem CID89442782
Molecular FormulaC33H38F4N4O4
Molecular Weight630.68 g/mol
Exact Mass630.28
IUPAC Namebenzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C33H38F4N4O4/c1-32(2,3)45-31(43)41-15-7-10-25(41)19-40-20-28(24-11-12-27(34)26(18-24)33(35,36)37)38-29(40)23-13-16-39(17-14-23)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
InChIKeyNCPMCPRJEVFQDQ-UHFFFAOYSA-N
XLogP7.62
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate (CID 89442782) is benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is NCPMCPRJEVFQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4N4O4/c1-32(2,3)45-31(43)41-15-7-10-25(41)19-40-20-28(24-11-12-27(34)26(18-24)33(35,36)37)38-29(40)23-13-16-39(17-14-23)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.
What are the key properties of benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 630.68 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 89442782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).