[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid

C24H23BrF9N3O2 — CID 87158451

About [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid

[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid (PubChem CID 87158451) has the molecular formula C24H23BrF9N3O2 and a molecular weight of 636.35 g/mol. Its IUPAC name is [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid
• PubChem CID: 87158451
• Molecular Formula: C24H23BrF9N3O2
• Molecular Weight: 636.35 g/mol
• Exact Mass: 635.08
• IUPAC Name: [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid
• SMILES: CC(C)(C)N(Cc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br)C(=O)O
• InChI: InChI=1S/C24H23BrF9N3O2/c1-20(2,3)37(19(38)39)11-13-4-5-17(35-18(13)25)36-7-6-21(12-36,24(32,33)34)14-8-15(22(26,27)28)10-16(9-14)23(29,30)31/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,38,39)
• InChIKey: LYSCZXNZSQATFB-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.35
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid?

The IUPAC name of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid (CID 87158451) is [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid.

What is the SMILES notation for [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid?

The canonical SMILES for [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid is CC(C)(C)N(Cc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br)C(=O)O.

What is the InChIKey of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid?

The InChIKey is LYSCZXNZSQATFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF9N3O2/c1-20(2,3)37(19(38)39)11-13-4-5-17(35-18(13)25)36-7-6-21(12-36,24(32,33)34)14-8-15(22(26,27)28)10-16(9-14)23(29,30)31/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,38,39).

What are the key properties of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid?

[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid has a molecular weight of 636.35 g/mol, XLogP of 7.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 87158451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).