tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate

C34H37ClFN3O4 — CID 146237005

About tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate (PubChem CID 146237005) has the molecular formula C34H37ClFN3O4 and a molecular weight of 606.14 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate
• PubChem CID: 146237005
• Molecular Formula: C34H37ClFN3O4
• Molecular Weight: 606.14 g/mol
• Exact Mass: 605.25
• IUPAC Name: tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cccc(-c2cc(CCN3CCCC3C(=O)NCc3cccc(Cl)c3F)cc3ccoc23)c1
• InChI: InChI=1S/C34H37ClFN3O4/c1-34(2,3)43-33(41)38-20-23-7-4-8-24(18-23)27-19-22(17-25-13-16-42-31(25)27)12-15-39-14-6-11-29(39)32(40)37-21-26-9-5-10-28(35)30(26)36/h4-5,7-10,13,16-19,29H,6,11-12,14-15,20-21H2,1-3H3,(H,37,40)(H,38,41)
• InChIKey: JBWQCCFDJFZENB-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.14
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate (CID 146237005) is tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-c2cc(CCN3CCCC3C(=O)NCc3cccc(Cl)c3F)cc3ccoc23)c1.

What is the InChIKey of tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate?

The InChIKey is JBWQCCFDJFZENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN3O4/c1-34(2,3)43-33(41)38-20-23-7-4-8-24(18-23)27-19-22(17-25-13-16-42-31(25)27)12-15-39-14-6-11-29(39)32(40)37-21-26-9-5-10-28(35)30(26)36/h4-5,7-10,13,16-19,29H,6,11-12,14-15,20-21H2,1-3H3,(H,37,40)(H,38,41).

What are the key properties of tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate?

tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate has a molecular weight of 606.14 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 146237005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).