tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

C37H50FN5O3 — CID 68676967

About tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 68676967) has the molecular formula C37H50FN5O3 and a molecular weight of 631.84 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 68676967
• Molecular Formula: C37H50FN5O3
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.39
• IUPAC Name: tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C37H50FN5O3/c1-25-39-31-12-7-8-13-32(31)43(25)30-23-28-14-15-29(24-30)42(28)21-18-37(26-10-9-11-27(38)22-26)16-19-41(20-17-37)33(44)36(5,6)40-34(45)46-35(2,3)4/h7-13,22,28-30H,14-21,23-24H2,1-6H3,(H,40,45)
• InChIKey: CEYGPEUGVMHJPV-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 68676967) is tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is CEYGPEUGVMHJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN5O3/c1-25-39-31-12-7-8-13-32(31)43(25)30-23-28-14-15-29(24-30)42(28)21-18-37(26-10-9-11-27(38)22-26)16-19-41(20-17-37)33(44)36(5,6)40-34(45)46-35(2,3)4/h7-13,22,28-30H,14-21,23-24H2,1-6H3,(H,40,45).

What are the key properties of tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 631.84 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 68676967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).