tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate

C33H38ClFN6O4 — CID 167003536

About tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate

tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate (PubChem CID 167003536) has the molecular formula C33H38ClFN6O4 and a molecular weight of 637.16 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate
• PubChem CID: 167003536
• Molecular Formula: C33H38ClFN6O4
• Molecular Weight: 637.16 g/mol
• Exact Mass: 636.26
• IUPAC Name: tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)nc(CN1CCC(Oc3ccnc(Cc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C33H38ClFN6O4/c1-33(2,3)45-32(42)37-23-6-7-28-27(18-23)38-30(41(28)19-25-11-15-43-25)20-40-13-9-24(10-14-40)44-31-8-12-36-29(39-31)16-21-4-5-22(34)17-26(21)35/h4-8,12,17-18,24-25H,9-11,13-16,19-20H2,1-3H3,(H,37,42)/t25-/m0/s1
• InChIKey: MVEXDTMKZWCEGN-VWLOTQADSA-N
• XLogP: 6.39
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.16
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate (CID 167003536) is tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)nc(CN1CCC(Oc3ccnc(Cc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.

What is the InChIKey of tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate?

The InChIKey is MVEXDTMKZWCEGN-VWLOTQADSA-N. The full InChI is InChI=1S/C33H38ClFN6O4/c1-33(2,3)45-32(42)37-23-6-7-28-27(18-23)38-30(41(28)19-25-11-15-43-25)20-40-13-9-24(10-14-40)44-31-8-12-36-29(39-31)16-21-4-5-22(34)17-26(21)35/h4-8,12,17-18,24-25H,9-11,13-16,19-20H2,1-3H3,(H,37,42)/t25-/m0/s1.

What are the key properties of tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate?

tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate has a molecular weight of 637.16 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate is sourced from PubChem (CID 167003536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).