[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid

C29H37BrClFN4O3S — CID 174208519

About [(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid

[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 174208519) has the molecular formula C29H37BrClFN4O3S and a molecular weight of 656.06 g/mol. Its IUPAC name is [(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 174208519
• Molecular Formula: C29H37BrClFN4O3S
• Molecular Weight: 656.06 g/mol
• Exact Mass: 654.14
• IUPAC Name: [(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid
• SMILES: CCSc1cc(F)ccc1CN1CCN(C(=O)[C@H](NC(=O)O)C2CCN(CCc3cc(Cl)ccc3Br)CC2)CC1
• InChI: InChI=1S/C29H37BrClFN4O3S/c1-2-40-26-18-24(32)5-3-22(26)19-35-13-15-36(16-14-35)28(37)27(33-29(38)39)20-7-10-34(11-8-20)12-9-21-17-23(31)4-6-25(21)30/h3-6,17-18,20,27,33H,2,7-16,19H2,1H3,(H,38,39)/t27-/m1/s1
• InChIKey: MCDJYMALIRECLZ-HHHXNRCGSA-N
• XLogP: 5.59
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.06
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid?

The IUPAC name of [(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid (CID 174208519) is [(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid is CCSc1cc(F)ccc1CN1CCN(C(=O)[C@H](NC(=O)O)C2CCN(CCc3cc(Cl)ccc3Br)CC2)CC1.

What is the InChIKey of [(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid?

The InChIKey is MCDJYMALIRECLZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H37BrClFN4O3S/c1-2-40-26-18-24(32)5-3-22(26)19-35-13-15-36(16-14-35)28(37)27(33-29(38)39)20-7-10-34(11-8-20)12-9-21-17-23(31)4-6-25(21)30/h3-6,17-18,20,27,33H,2,7-16,19H2,1H3,(H,38,39)/t27-/m1/s1.

What are the key properties of [(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid?

[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 656.06 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 174208519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).