tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate

C27H37F2N3O4 — CID 90424254

IUPACtert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2cn(CCOC3CCCCO3)c(C3CCN(C(=O)OC(C)(C)C)CC3F)n2)ccc1F
InChIInChI=1S/C27H37F2N3O4/c1-18-15-19(8-9-21(18)28)23-17-31(12-14-35-24-7-5-6-13-34-24)25(30-23)20-10-11-32(16-22(20)29)26(33)36-27(2,3)4/h8-9,15,17,20,22,24H,5-7,10-14,16H2,1-4H3
InChIKeyXDIYCKINUKCTPH-UHFFFAOYSA-N
MW505.61 g/mol
LogP5.60
Rot. Bonds6

About tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 90424254) has the molecular formula C27H37F2N3O4 and a molecular weight of 505.61 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate
PubChem CID90424254
Molecular FormulaC27H37F2N3O4
Molecular Weight505.61 g/mol
Exact Mass505.28
IUPAC Nametert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2cn(CCOC3CCCCO3)c(C3CCN(C(=O)OC(C)(C)C)CC3F)n2)ccc1F
InChIInChI=1S/C27H37F2N3O4/c1-18-15-19(8-9-21(18)28)23-17-31(12-14-35-24-7-5-6-13-34-24)25(30-23)20-10-11-32(16-22(20)29)26(33)36-27(2,3)4/h8-9,15,17,20,22,24H,5-7,10-14,16H2,1-4H3
InChIKeyXDIYCKINUKCTPH-UHFFFAOYSA-N
XLogP5.60
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
[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-[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-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 (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 142743298
tert-butyl 4-[4-(3,4-difluorophenyl)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264982
tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
CID 146441164
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]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264976
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 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate (CID 90424254) is tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate is Cc1cc(-c2cn(CCOC3CCCCO3)c(C3CCN(C(=O)OC(C)(C)C)CC3F)n2)ccc1F.
What is the InChIKey of tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is XDIYCKINUKCTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N3O4/c1-18-15-19(8-9-21(18)28)23-17-31(12-14-35-24-7-5-6-13-34-24)25(30-23)20-10-11-32(16-22(20)29)26(33)36-27(2,3)4/h8-9,15,17,20,22,24H,5-7,10-14,16H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 505.61 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90424254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).