tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate

C25H33FN4O2 — CID 86341681

IUPACtert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C2Nc3ccccc3N2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H33FN4O2/c1-25(2,3)32-24(31)27-16-18-12-14-29(15-13-18)23-28-21-6-4-5-7-22(21)30(23)17-19-8-10-20(26)11-9-19/h4-11,18,23,28H,12-17H2,1-3H3,(H,27,31)
InChIKeyMJQYELMBJWHMNL-UHFFFAOYSA-N
MW440.56 g/mol
LogP4.78
Rot. Bonds5

About tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 86341681) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate
PubChem CID86341681
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Nametert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C2Nc3ccccc3N2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H33FN4O2/c1-25(2,3)32-24(31)27-16-18-12-14-29(15-13-18)23-28-21-6-4-5-7-22(21)30(23)17-19-8-10-20(26)11-9-19/h4-11,18,23,28H,12-17H2,1-3H3,(H,27,31)
InChIKeyMJQYELMBJWHMNL-UHFFFAOYSA-N
XLogP4.78
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 171479743
tert-butyl N-[[1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 167718431
tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate
CID 52511834
tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 166065031
tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]carbamate
CID 23577315
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate
CID 91581752
tert-butyl N-[[1-(9H-fluoren-9-yl)piperidin-3-yl]methyl]carbamate
CID 60588108
tert-butyl N-[(1-cyclobutylpiperidin-4-yl)methyl]carbamate
CID 53256365
tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate
CID 97174261

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate (CID 86341681) is tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(C2Nc3ccccc3N2Cc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is MJQYELMBJWHMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-25(2,3)32-24(31)27-16-18-12-14-29(15-13-18)23-28-21-6-4-5-7-22(21)30(23)17-19-8-10-20(26)11-9-19/h4-11,18,23,28H,12-17H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 440.56 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 86341681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).