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

C32H36F4N4O4 — CID 89442661

IUPACbenzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(F)c(C(F)(F)F)c3)nc2C2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C32H36F4N4O4/c1-31(2,3)44-30(42)39-16-13-24(18-39)40-19-27(23-9-10-26(33)25(17-23)32(34,35)36)37-28(40)22-11-14-38(15-12-22)29(41)43-20-21-7-5-4-6-8-21/h4-10,17,19,22,24H,11-16,18,20H2,1-3H3
InChIKeyAIWHRHQZFWYAIP-UHFFFAOYSA-N
MW616.66 g/mol
LogP7.41
Rot. Bonds5

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

benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 89442661) has the molecular formula C32H36F4N4O4 and a molecular weight of 616.66 g/mol. Its IUPAC name is benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]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-3-yl]imidazol-2-yl]piperidine-1-carboxylate
PubChem CID89442661
Molecular FormulaC32H36F4N4O4
Molecular Weight616.66 g/mol
Exact Mass616.27
IUPAC Namebenzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(F)c(C(F)(F)F)c3)nc2C2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C32H36F4N4O4/c1-31(2,3)44-30(42)39-16-13-24(18-39)40-19-27(23-9-10-26(33)25(17-23)32(34,35)36)37-28(40)22-11-14-38(15-12-22)29(41)43-20-21-7-5-4-6-8-21/h4-10,17,19,22,24H,11-16,18,20H2,1-3H3
InChIKeyAIWHRHQZFWYAIP-UHFFFAOYSA-N
XLogP7.41
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-3-yl]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-3-yl]imidazol-2-yl]piperidine-1-carboxylate (CID 89442661) is benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]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-3-yl]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-3-yl]imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(F)c(C(F)(F)F)c3)nc2C2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is AIWHRHQZFWYAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4N4O4/c1-31(2,3)44-30(42)39-16-13-24(18-39)40-19-27(23-9-10-26(33)25(17-23)32(34,35)36)37-28(40)22-11-14-38(15-12-22)29(41)43-20-21-7-5-4-6-8-21/h4-10,17,19,22,24H,11-16,18,20H2,1-3H3.
What are the key properties of benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 616.66 g/mol, XLogP of 7.41, 5 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-3-yl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 89442661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).