tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate

C26H34F4N4O2 — CID 67264976

IUPACtert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCN1CCC[C@@H](n2cc(-c3ccc(F)c(C(F)(F)F)c3)nc2C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C26H34F4N4O2/c1-25(2,3)36-24(35)33-12-9-17(10-13-33)23-31-22(16-34(23)19-6-5-11-32(4)15-19)18-7-8-21(27)20(14-18)26(28,29)30/h7-8,14,16-17,19H,5-6,9-13,15H2,1-4H3/t19-/m1/s1
InChIKeyONYRTMPRJOSLJZ-LJQANCHMSA-N
MW510.58 g/mol
LogP6.09
Rot. Bonds3

About tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67264976) has the molecular formula C26H34F4N4O2 and a molecular weight of 510.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67264976
Molecular FormulaC26H34F4N4O2
Molecular Weight510.58 g/mol
Exact Mass510.26
IUPAC Nametert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCN1CCC[C@@H](n2cc(-c3ccc(F)c(C(F)(F)F)c3)nc2C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C26H34F4N4O2/c1-25(2,3)36-24(35)33-12-9-17(10-13-33)23-31-22(16-34(23)19-6-5-11-32(4)15-19)18-7-8-21(27)20(14-18)26(28,29)30/h7-8,14,16-17,19H,5-6,9-13,15H2,1-4H3/t19-/m1/s1
InChIKeyONYRTMPRJOSLJZ-LJQANCHMSA-N
XLogP6.09
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-ethenyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 134836347
tert-butyl 4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264844
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
tert-butyl 4-[2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
CID 90240395
4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid
CID 123798297
tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 59322446
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 90169799
tert-butyl 4-[4-(3,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67265131
tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 95566722
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[4-(3,4-difluorophenyl)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264982
[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 140659836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate (CID 67264976) is tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate is CN1CCC[C@@H](n2cc(-c3ccc(F)c(C(F)(F)F)c3)nc2C2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ONYRTMPRJOSLJZ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H34F4N4O2/c1-25(2,3)36-24(35)33-12-9-17(10-13-33)23-31-22(16-34(23)19-6-5-11-32(4)15-19)18-7-8-21(27)20(14-18)26(28,29)30/h7-8,14,16-17,19H,5-6,9-13,15H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 510.58 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67264976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).