tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate

C25H31FN4O2 — CID 97166848

IUPACtert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1nc2ccccc2n1Cc1ccccc1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H31FN4O2/c1-25(2,3)32-24(31)29-15-9-11-19(17-29)28(4)23-27-21-13-7-8-14-22(21)30(23)16-18-10-5-6-12-20(18)26/h5-8,10,12-14,19H,9,11,15-17H2,1-4H3/t19-/m1/s1
InChIKeyKSQQLNVJXKCTQM-LJQANCHMSA-N
MW438.55 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 97166848) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
PubChem CID97166848
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Nametert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1nc2ccccc2n1Cc1ccccc1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H31FN4O2/c1-25(2,3)32-24(31)29-15-9-11-19(17-29)28(4)23-27-21-13-7-8-14-22(21)30(23)16-18-10-5-6-12-20(18)26/h5-8,10,12-14,19H,9,11,15-17H2,1-4H3/t19-/m1/s1
InChIKeyKSQQLNVJXKCTQM-LJQANCHMSA-N
XLogP5.06
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 71647197
tert-butyl (3R)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 97166836
tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 97166830
tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 97166833
tert-butyl (3S)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97172432
tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
CID 71629675
tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171346
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 71648299
tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176607
tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176606
tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97176615
tert-butyl (3S)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171751

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate (CID 97166848) is tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate is CN(c1nc2ccccc2n1Cc1ccccc1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is KSQQLNVJXKCTQM-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-25(2,3)32-24(31)29-15-9-11-19(17-29)28(4)23-27-21-13-7-8-14-22(21)30(23)16-18-10-5-6-12-20(18)26/h5-8,10,12-14,19H,9,11,15-17H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 97166848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).