[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid

C21H16ClF9N2O3 — CID 87158556

About [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid

[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid (PubChem CID 87158556) has the molecular formula C21H16ClF9N2O3 and a molecular weight of 550.81 g/mol. Its IUPAC name is [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid
• PubChem CID: 87158556
• Molecular Formula: C21H16ClF9N2O3
• Molecular Weight: 550.81 g/mol
• Exact Mass: 550.07
• IUPAC Name: [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid
• SMILES: O=C(O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2O)cc1Cl
• InChI: InChI=1S/C21H16ClF9N2O3/c22-15-8-14(2-1-10(15)9-32-17(35)36)33-4-3-18(16(33)34,21(29,30)31)11-5-12(19(23,24)25)7-13(6-11)20(26,27)28/h1-2,5-8,16,32,34H,3-4,9H2,(H,35,36)
• InChIKey: JHIFKRGNBYHASM-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.81
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid?

The IUPAC name of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid (CID 87158556) is [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid.

What is the SMILES notation for [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid?

The canonical SMILES for [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid is O=C(O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2O)cc1Cl.

What is the InChIKey of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid?

The InChIKey is JHIFKRGNBYHASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF9N2O3/c22-15-8-14(2-1-10(15)9-32-17(35)36)33-4-3-18(16(33)34,21(29,30)31)11-5-12(19(23,24)25)7-13(6-11)20(26,27)28/h1-2,5-8,16,32,34H,3-4,9H2,(H,35,36).

What are the key properties of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid?

[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid has a molecular weight of 550.81 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid is sourced from PubChem (CID 87158556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).