tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate

C21H25F4N3O2 — CID 90169799

IUPACtert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCc1[nH]c(C2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H25F4N3O2/c1-12-17(14-5-6-16(22)15(11-14)21(23,24)25)27-18(26-12)13-7-9-28(10-8-13)19(29)30-20(2,3)4/h5-6,11,13H,7-10H2,1-4H3,(H,26,27)
InChIKeyOJOIBERWKJFCJP-UHFFFAOYSA-N
MW427.44 g/mol
LogP5.66
Rot. Bonds2

About tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 90169799) has the molecular formula C21H25F4N3O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID90169799
Molecular FormulaC21H25F4N3O2
Molecular Weight427.44 g/mol
Exact Mass427.19
IUPAC Nametert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCc1[nH]c(C2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H25F4N3O2/c1-12-17(14-5-6-16(22)15(11-14)21(23,24)25)27-18(26-12)13-7-9-28(10-8-13)19(29)30-20(2,3)4/h5-6,11,13H,7-10H2,1-4H3,(H,26,27)
InChIKeyOJOIBERWKJFCJP-UHFFFAOYSA-N
XLogP5.66
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-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-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264976
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
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-(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate
CID 136881552
tert-butyl 4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24960702
tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 22308646
tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 95566722
tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate
CID 87246935
tert-butyl 4-(6-cyclopropyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 58548451
tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 59322446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 90169799) is tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate is Cc1[nH]c(C2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is OJOIBERWKJFCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O2/c1-12-17(14-5-6-16(22)15(11-14)21(23,24)25)27-18(26-12)13-7-9-28(10-8-13)19(29)30-20(2,3)4/h5-6,11,13H,7-10H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 427.44 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90169799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).