tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate

C25H34F2N4O2 — CID 90424480

IUPACtert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate
SMILESCc1cc(-c2cn(CCN3CCC3)c([C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)n2)ccc1F
InChIInChI=1S/C25H34F2N4O2/c1-17-14-18(6-7-20(17)26)22-16-30(13-12-29-9-5-10-29)23(28-22)19-8-11-31(15-21(19)27)24(32)33-25(2,3)4/h6-7,14,16,19,21H,5,8-13,15H2,1-4H3/t19-,21+/m0/s1
InChIKeyZMHTUGFPFKWLKV-PZJWPPBQSA-N
MW460.57 g/mol
LogP4.77
Rot. Bonds5

About tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 90424480) has the molecular formula C25H34F2N4O2 and a molecular weight of 460.57 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID90424480
Molecular FormulaC25H34F2N4O2
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Nametert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate
SMILESCc1cc(-c2cn(CCN3CCC3)c([C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)n2)ccc1F
InChIInChI=1S/C25H34F2N4O2/c1-17-14-18(6-7-20(17)26)22-16-30(13-12-29-9-5-10-29)23(28-22)19-8-11-31(15-21(19)27)24(32)33-25(2,3)4/h6-7,14,16,19,21H,5,8-13,15H2,1-4H3/t19-,21+/m0/s1
InChIKeyZMHTUGFPFKWLKV-PZJWPPBQSA-N
XLogP4.77
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 90424254
4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide
CID 86267782
tert-butyl 4-[4-(3,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67265131
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
[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-4-yl]oxy-tert-butyl-dimethylsilane;tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[4-(4-fluoro-3-methylphenyl)-1-(2-hydroxyethyl)imidazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate;methane;methanol
CID 158341901
tert-butyl 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate
CID 89442949
tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate
CID 67112018
tert-butyl 4-[4-(3,4-difluorophenyl)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264982
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264976
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate
CID 178042227
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate (CID 90424480) is tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate is Cc1cc(-c2cn(CCN3CCC3)c([C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)n2)ccc1F.
What is the InChIKey of tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is ZMHTUGFPFKWLKV-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H34F2N4O2/c1-17-14-18(6-7-20(17)26)22-16-30(13-12-29-9-5-10-29)23(28-22)19-8-11-31(15-21(19)27)24(32)33-25(2,3)4/h6-7,14,16,19,21H,5,8-13,15H2,1-4H3/t19-,21+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 460.57 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 90424480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).