tert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate

C25H31FN4O2 — CID 97166944

IUPACtert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2nc3ccccc3n2Cc2cccc(F)c2)C1
InChIInChI=1S/C25H31FN4O2/c1-25(2,3)32-24(31)28(4)20-11-8-14-29(17-20)23-27-21-12-5-6-13-22(21)30(23)16-18-9-7-10-19(26)15-18/h5-7,9-10,12-13,15,20H,8,11,14,16-17H2,1-4H3/t20-/m0/s1
InChIKeyRTQSISORKFTTRD-FQEVSTJZSA-N
MW438.55 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 97166944) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
PubChem CID97166944
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Nametert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2nc3ccccc3n2Cc2cccc(F)c2)C1
InChIInChI=1S/C25H31FN4O2/c1-25(2,3)32-24(31)28(4)20-11-8-14-29(17-20)23-27-21-12-5-6-13-22(21)30(23)16-18-9-7-10-19(26)15-18/h5-7,9-10,12-13,15,20H,8,11,14,16-17H2,1-4H3/t20-/m0/s1
InChIKeyRTQSISORKFTTRD-FQEVSTJZSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate (CID 97166944) is tert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2nc3ccccc3n2Cc2cccc(F)c2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?
The InChIKey is RTQSISORKFTTRD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-25(2,3)32-24(31)28(4)20-11-8-14-29(17-20)23-27-21-12-5-6-13-22(21)30(23)16-18-9-7-10-19(26)15-18/h5-7,9-10,12-13,15,20H,8,11,14,16-17H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate 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 N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 97166944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).