tert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate

C19H31F3N4O2 — CID 146631909

IUPACtert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCN(C)Cc1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c(CCC(F)(F)F)n1
InChIInChI=1S/C19H31F3N4O2/c1-18(2,3)28-17(27)25-10-7-15(8-11-25)26-13-14(12-24(4)5)23-16(26)6-9-19(20,21)22/h13,15H,6-12H2,1-5H3
InChIKeyOVFSLKVVRUMPKU-UHFFFAOYSA-N
MW404.48 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 146631909) has the molecular formula C19H31F3N4O2 and a molecular weight of 404.48 g/mol. Its IUPAC name is tert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate
PubChem CID146631909
Molecular FormulaC19H31F3N4O2
Molecular Weight404.48 g/mol
Exact Mass404.24
IUPAC Nametert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCN(C)Cc1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c(CCC(F)(F)F)n1
InChIInChI=1S/C19H31F3N4O2/c1-18(2,3)28-17(27)25-10-7-15(8-11-25)26-13-14(12-24(4)5)23-16(26)6-9-19(20,21)22/h13,15H,6-12H2,1-5H3
InChIKeyOVFSLKVVRUMPKU-UHFFFAOYSA-N
XLogP4.01
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate (CID 146631909) is tert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate is CN(C)Cc1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c(CCC(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is OVFSLKVVRUMPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N4O2/c1-18(2,3)28-17(27)25-10-7-15(8-11-25)26-13-14(12-24(4)5)23-16(26)6-9-19(20,21)22/h13,15H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 404.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(dimethylamino)methyl]-2-(3,3,3-trifluoropropyl)imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146631909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).