tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate

C43H46FN3O4S — CID 139943697

About tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate

tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate (PubChem CID 139943697) has the molecular formula C43H46FN3O4S and a molecular weight of 719.92 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 139943697
• Molecular Formula: C43H46FN3O4S
• Molecular Weight: 719.92 g/mol
• Exact Mass: 719.32
• IUPAC Name: tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)cc1)C1CCCCC1
• InChI: InChI=1S/C43H46FN3O4S/c1-43(2,3)51-42(48)47(40-9-5-4-6-10-40)31-33-13-17-36(18-14-33)35-15-11-32(12-16-35)29-46(30-34-8-7-27-45-28-34)52(49,50)41-25-21-38(22-26-41)37-19-23-39(44)24-20-37/h7-8,11-28,40H,4-6,9-10,29-31H2,1-3H3
• InChIKey: LVXWLLWUGVQHEN-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 79.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.92
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate (CID 139943697) is tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)cc1)C1CCCCC1.

What is the InChIKey of tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?

The InChIKey is LVXWLLWUGVQHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN3O4S/c1-43(2,3)51-42(48)47(40-9-5-4-6-10-40)31-33-13-17-36(18-14-33)35-15-11-32(12-16-35)29-46(30-34-8-7-27-45-28-34)52(49,50)41-25-21-38(22-26-41)37-19-23-39(44)24-20-37/h7-8,11-28,40H,4-6,9-10,29-31H2,1-3H3.

What are the key properties of tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?

tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 719.92 g/mol, XLogP of 10.02, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 139943697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).