tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate

C27H31F2N3O3 — CID 10074015

IUPACtert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H31F2N3O3/c1-18-30-27(20-5-9-22(28)10-6-20,21-7-11-23(29)12-8-21)24(33)32(18)17-19-13-15-31(16-14-19)25(34)35-26(2,3)4/h5-12,19H,13-17H2,1-4H3
InChIKeyPNIOQLJWJDOQIZ-UHFFFAOYSA-N
MW483.56 g/mol
LogP5.12
Rot. Bonds4

About tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 10074015) has the molecular formula C27H31F2N3O3 and a molecular weight of 483.56 g/mol. Its IUPAC name is tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID10074015
Molecular FormulaC27H31F2N3O3
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Nametert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H31F2N3O3/c1-18-30-27(20-5-9-22(28)10-6-20,21-7-11-23(29)12-8-21)24(33)32(18)17-19-13-15-31(16-14-19)25(34)35-26(2,3)4/h5-12,19H,13-17H2,1-4H3
InChIKeyPNIOQLJWJDOQIZ-UHFFFAOYSA-N
XLogP5.12
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 10074015) is tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PNIOQLJWJDOQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O3/c1-18-30-27(20-5-9-22(28)10-6-20,21-7-11-23(29)12-8-21)24(33)32(18)17-19-13-15-31(16-14-19)25(34)35-26(2,3)4/h5-12,19H,13-17H2,1-4H3.
What are the key properties of tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 483.56 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 10074015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).