tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate

C25H30ClFN4O2 — CID 97174391

About tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate (PubChem CID 97174391) has the molecular formula C25H30ClFN4O2 and a molecular weight of 472.99 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
• PubChem CID: 97174391
• Molecular Formula: C25H30ClFN4O2
• Molecular Weight: 472.99 g/mol
• Exact Mass: 472.20
• IUPAC Name: tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)C1
• InChI: InChI=1S/C25H30ClFN4O2/c1-25(2,3)33-24(32)28-14-17-8-7-13-30(15-17)23-29-21-11-4-5-12-22(21)31(23)16-18-19(26)9-6-10-20(18)27/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H,28,32)/t17-/m0/s1
• InChIKey: BZDGRJXWBCMAKL-KRWDZBQOSA-N
• XLogP: 5.62
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.99
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate (CID 97174391) is tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)C1.

What is the InChIKey of tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate?

The InChIKey is BZDGRJXWBCMAKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30ClFN4O2/c1-25(2,3)33-24(32)28-14-17-8-7-13-30(15-17)23-29-21-11-4-5-12-22(21)31(23)16-18-19(26)9-6-10-20(18)27/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H,28,32)/t17-/m0/s1.

What are the key properties of tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate?

tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate has a molecular weight of 472.99 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97174391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).