benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride

C28H32Cl2F4N4O2 — CID 88851916

IUPACbenzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride
SMILESCl.Cl.O=C(OCc1ccccc1)N1CCCC1Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCNCC1
InChIInChI=1S/C28H30F4N4O2.2ClH/c29-24-9-8-21(15-23(24)28(30,31)32)25-17-35(26(34-25)20-10-12-33-13-11-20)16-22-7-4-14-36(22)27(37)38-18-19-5-2-1-3-6-19;;/h1-3,5-6,8-9,15,17,20,22,33H,4,7,10-14,16,18H2;2*1H
InChIKeyOEAFQURSMVITAJ-UHFFFAOYSA-N
MW603.49 g/mol
LogP6.82
Rot. Bonds6

About benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride

benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride (PubChem CID 88851916) has the molecular formula C28H32Cl2F4N4O2 and a molecular weight of 603.49 g/mol. Its IUPAC name is benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Namebenzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride
PubChem CID88851916
Molecular FormulaC28H32Cl2F4N4O2
Molecular Weight603.49 g/mol
Exact Mass602.18
IUPAC Namebenzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride
SMILESCl.Cl.O=C(OCc1ccccc1)N1CCCC1Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCNCC1
InChIInChI=1S/C28H30F4N4O2.2ClH/c29-24-9-8-21(15-23(24)28(30,31)32)25-17-35(26(34-25)20-10-12-33-13-11-20)16-22-7-4-14-36(22)27(37)38-18-19-5-2-1-3-6-19;;/h1-3,5-6,8-9,15,17,20,22,33H,4,7,10-14,16,18H2;2*1H
InChIKeyOEAFQURSMVITAJ-UHFFFAOYSA-N
XLogP6.82
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.49
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 59322400
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264895
4-[1-[2-(3-fluoroazetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine
CID 89442750
benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97168524
tert-butyl 4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264844
4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine
CID 89442702
4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid
CID 123798297
benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 166200565
benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 47002984
5-benzyl-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 59322388
4-[4-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine
CID 67264904
benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96552351

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride?
The IUPAC name of benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride (CID 88851916) is benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride.
What is the SMILES notation for benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride?
The canonical SMILES for benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride is Cl.Cl.O=C(OCc1ccccc1)N1CCCC1Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCNCC1.
What is the InChIKey of benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride?
The InChIKey is OEAFQURSMVITAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O2.2ClH/c29-24-9-8-21(15-23(24)28(30,31)32)25-17-35(26(34-25)20-10-12-33-13-11-20)16-22-7-4-14-36(22)27(37)38-18-19-5-2-1-3-6-19;;/h1-3,5-6,8-9,15,17,20,22,33H,4,7,10-14,16,18H2;2*1H.
What are the key properties of benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride?
benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride has a molecular weight of 603.49 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 88851916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).