2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide

C23H20Br2F6N2OS — CID 88578688

IUPAC2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide
SMILESCc1cc(C(F)(F)F)cc(C2(C(F)(F)F)CNC(c3ccc(C(=O)NC4CSC4)c(Br)c3)C2Br)c1
InChIInChI=1S/C23H20Br2F6N2OS/c1-11-4-13(7-14(5-11)22(26,27)28)21(23(29,30)31)10-32-18(19(21)25)12-2-3-16(17(24)6-12)20(34)33-15-8-35-9-15/h2-7,15,18-19,32H,8-10H2,1H3,(H,33,34)
InChIKeyLFXDEMOLHZWHTM-UHFFFAOYSA-N
MW646.29 g/mol
LogP6.53
Rot. Bonds4

About 2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide

2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide (PubChem CID 88578688) has the molecular formula C23H20Br2F6N2OS and a molecular weight of 646.29 g/mol. Its IUPAC name is 2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide
PubChem CID88578688
Molecular FormulaC23H20Br2F6N2OS
Molecular Weight646.29 g/mol
Exact Mass643.96
IUPAC Name2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide
SMILESCc1cc(C(F)(F)F)cc(C2(C(F)(F)F)CNC(c3ccc(C(=O)NC4CSC4)c(Br)c3)C2Br)c1
InChIInChI=1S/C23H20Br2F6N2OS/c1-11-4-13(7-14(5-11)22(26,27)28)21(23(29,30)31)10-32-18(19(21)25)12-2-3-16(17(24)6-12)20(34)33-15-8-35-9-15/h2-7,15,18-19,32H,8-10H2,1H3,(H,33,34)
InChIKeyLFXDEMOLHZWHTM-UHFFFAOYSA-N
XLogP6.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.29
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide?
The IUPAC name of 2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide (CID 88578688) is 2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide?
The canonical SMILES for 2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide is Cc1cc(C(F)(F)F)cc(C2(C(F)(F)F)CNC(c3ccc(C(=O)NC4CSC4)c(Br)c3)C2Br)c1.
What is the InChIKey of 2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide?
The InChIKey is LFXDEMOLHZWHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2F6N2OS/c1-11-4-13(7-14(5-11)22(26,27)28)21(23(29,30)31)10-32-18(19(21)25)12-2-3-16(17(24)6-12)20(34)33-15-8-35-9-15/h2-7,15,18-19,32H,8-10H2,1H3,(H,33,34).
What are the key properties of 2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide?
2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide has a molecular weight of 646.29 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-bromo-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 88578688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).