(4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride

C28H24Cl3F3N2O2 — CID 86761342

IUPAC(4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride
SMILESCC(C)(C)c1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)Cl)c(OCC(F)(F)F)c1
InChIInChI=1S/C28H24Cl3F3N2O2/c1-27(2,3)18-8-13-21(22(14-18)38-15-28(32,33)34)25-35-23(16-4-9-19(29)10-5-16)24(36(25)26(31)37)17-6-11-20(30)12-7-17/h4-14,23-24H,15H2,1-3H3/t23-,24+/m0/s1
InChIKeyIZZDMXXTMHESQX-BJKOFHAPSA-N
MW583.87 g/mol
LogP9.14
Rot. Bonds5

About (4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride

(4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride (PubChem CID 86761342) has the molecular formula C28H24Cl3F3N2O2 and a molecular weight of 583.87 g/mol. Its IUPAC name is (4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride.

Molecular Properties

Compound Name(4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride
PubChem CID86761342
Molecular FormulaC28H24Cl3F3N2O2
Molecular Weight583.87 g/mol
Exact Mass582.09
IUPAC Name(4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride
SMILESCC(C)(C)c1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)Cl)c(OCC(F)(F)F)c1
InChIInChI=1S/C28H24Cl3F3N2O2/c1-27(2,3)18-8-13-21(22(14-18)38-15-28(32,33)34)25-35-23(16-4-9-19(29)10-5-16)24(36(25)26(31)37)17-6-11-20(30)12-7-17/h4-14,23-24H,15H2,1-3H3/t23-,24+/m0/s1
InChIKeyIZZDMXXTMHESQX-BJKOFHAPSA-N
XLogP9.14
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.87
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride?
The IUPAC name of (4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride (CID 86761342) is (4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride.
What is the SMILES notation for (4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride?
The canonical SMILES for (4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride is CC(C)(C)c1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)Cl)c(OCC(F)(F)F)c1.
What is the InChIKey of (4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride?
The InChIKey is IZZDMXXTMHESQX-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H24Cl3F3N2O2/c1-27(2,3)18-8-13-21(22(14-18)38-15-28(32,33)34)25-35-23(16-4-9-19(29)10-5-16)24(36(25)26(31)37)17-6-11-20(30)12-7-17/h4-14,23-24H,15H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of (4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride?
(4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride has a molecular weight of 583.87 g/mol, XLogP of 9.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride is sourced from PubChem (CID 86761342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).