tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate

C25H31FN4O2 — CID 97174261

About tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate (PubChem CID 97174261) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate
• PubChem CID: 97174261
• Molecular Formula: C25H31FN4O2
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.24
• IUPAC Name: tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1nc2ccccc2n1Cc1ccc(F)cc1
• InChI: InChI=1S/C25H31FN4O2/c1-25(2,3)32-24(31)27-16-20-8-6-7-15-29(20)23-28-21-9-4-5-10-22(21)30(23)17-18-11-13-19(26)14-12-18/h4-5,9-14,20H,6-8,15-17H2,1-3H3,(H,27,31)/t20-/m0/s1
• InChIKey: SNCPHCMHQPBDPG-FQEVSTJZSA-N
• XLogP: 5.11
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate (CID 97174261) is tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1nc2ccccc2n1Cc1ccc(F)cc1.

What is the InChIKey of tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate?

The InChIKey is SNCPHCMHQPBDPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-25(2,3)32-24(31)27-16-20-8-6-7-15-29(20)23-28-21-9-4-5-10-22(21)30(23)17-18-11-13-19(26)14-12-18/h4-5,9-14,20H,6-8,15-17H2,1-3H3,(H,27,31)/t20-/m0/s1.

What are the key properties of tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate?

tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate has a molecular weight of 438.55 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 97174261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).