[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone

C36H42Cl2F3N5O2 — CID 25261186

IUPAC[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C36H42Cl2F3N5O2/c1-7-48-29-22-30(33(2,3)4)42-23-28(29)31-43-34(5,24-8-12-26(37)13-9-24)35(6,25-10-14-27(38)15-11-25)46(31)32(47)45-20-18-44(19-21-45)17-16-36(39,40)41/h8-15,22-23H,7,16-21H2,1-6H3/t34-,35+/m0/s1
InChIKeyLBTQKPIWQJIHFV-OIDHKYIRSA-N
MW704.67 g/mol
LogP8.67
Rot. Bonds7

About [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone

[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone (PubChem CID 25261186) has the molecular formula C36H42Cl2F3N5O2 and a molecular weight of 704.67 g/mol. Its IUPAC name is [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone
PubChem CID25261186
Molecular FormulaC36H42Cl2F3N5O2
Molecular Weight704.67 g/mol
Exact Mass703.27
IUPAC Name[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C36H42Cl2F3N5O2/c1-7-48-29-22-30(33(2,3)4)42-23-28(29)31-43-34(5,24-8-12-26(37)13-9-24)35(6,25-10-14-27(38)15-11-25)46(31)32(47)45-20-18-44(19-21-45)17-16-36(39,40)41/h8-15,22-23H,7,16-21H2,1-6H3/t34-,35+/m0/s1
InChIKeyLBTQKPIWQJIHFV-OIDHKYIRSA-N
XLogP8.67
TPSA61.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.67
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone?
The IUPAC name of [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone (CID 25261186) is [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone?
The canonical SMILES for [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone?
The InChIKey is LBTQKPIWQJIHFV-OIDHKYIRSA-N. The full InChI is InChI=1S/C36H42Cl2F3N5O2/c1-7-48-29-22-30(33(2,3)4)42-23-28(29)31-43-34(5,24-8-12-26(37)13-9-24)35(6,25-10-14-27(38)15-11-25)46(31)32(47)45-20-18-44(19-21-45)17-16-36(39,40)41/h8-15,22-23H,7,16-21H2,1-6H3/t34-,35+/m0/s1.
What are the key properties of [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone?
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone has a molecular weight of 704.67 g/mol, XLogP of 8.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25261186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).