[2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid

C23H23ClF3N3O5 — CID 135389516

About [2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid

[2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid (PubChem CID 135389516) has the molecular formula C23H23ClF3N3O5 and a molecular weight of 513.90 g/mol. Its IUPAC name is [2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid
• PubChem CID: 135389516
• Molecular Formula: C23H23ClF3N3O5
• Molecular Weight: 513.90 g/mol
• Exact Mass: 513.13
• IUPAC Name: [2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid
• SMILES: CN(CC(=O)N1CCCCC1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1)C(=O)O
• InChI: InChI=1S/C23H23ClF3N3O5/c1-29(22(33)34)13-20(31)30-11-5-4-7-18(30)21(32)28-14-9-10-15(17(24)12-14)16-6-2-3-8-19(16)35-23(25,26)27/h2-3,6,8-10,12,18H,4-5,7,11,13H2,1H3,(H,28,32)(H,33,34)
• InChIKey: QDPUNWGIFQAPGO-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.90
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid?

The IUPAC name of [2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid (CID 135389516) is [2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid.

What is the SMILES notation for [2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid?

The canonical SMILES for [2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid is CN(CC(=O)N1CCCCC1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1)C(=O)O.

What is the InChIKey of [2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid?

The InChIKey is QDPUNWGIFQAPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O5/c1-29(22(33)34)13-20(31)30-11-5-4-7-18(30)21(32)28-14-9-10-15(17(24)12-14)16-6-2-3-8-19(16)35-23(25,26)27/h2-3,6,8-10,12,18H,4-5,7,11,13H2,1H3,(H,28,32)(H,33,34).

What are the key properties of [2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid?

[2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid has a molecular weight of 513.90 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 135389516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).