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

C36H45Cl2N5O4 — CID 25260865

IUPAC[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methanone
SMILESCCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(C[C@H](O)CO)CC1
InChIInChI=1S/C36H45Cl2N5O4/c1-7-47-30-20-31(34(2,3)4)39-21-29(30)32-40-35(5,24-8-12-26(37)13-9-24)36(6,25-10-14-27(38)15-11-25)43(32)33(46)42-18-16-41(17-19-42)22-28(45)23-44/h8-15,20-21,28,44-45H,7,16-19,22-23H2,1-6H3/t28-,35-,36+/m0/s1
InChIKeySUCBJFSIBYIVCA-SKCOFGHQSA-N
MW682.69 g/mol
LogP6.07
Rot. Bonds8

About [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[(2S)-2,3-dihydroxypropyl]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-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methanone (PubChem CID 25260865) has the molecular formula C36H45Cl2N5O4 and a molecular weight of 682.69 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-[(2S)-2,3-dihydroxypropyl]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-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methanone
PubChem CID25260865
Molecular FormulaC36H45Cl2N5O4
Molecular Weight682.69 g/mol
Exact Mass681.28
IUPAC Name[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methanone
SMILESCCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(C[C@H](O)CO)CC1
InChIInChI=1S/C36H45Cl2N5O4/c1-7-47-30-20-31(34(2,3)4)39-21-29(30)32-40-35(5,24-8-12-26(37)13-9-24)36(6,25-10-14-27(38)15-11-25)43(32)33(46)42-18-16-41(17-19-42)22-28(45)23-44/h8-15,20-21,28,44-45H,7,16-19,22-23H2,1-6H3/t28-,35-,36+/m0/s1
InChIKeySUCBJFSIBYIVCA-SKCOFGHQSA-N
XLogP6.07
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.69
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone
CID 70260736
[(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
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 25261184
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 25262287
[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 67205754
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
CID 25261976
3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide
CID 25261025
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25260555
4-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one
CID 68729546
(4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 91551511
4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one
CID 143787334
tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate
CID 76588629

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-[(2S)-2,3-dihydroxypropyl]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-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methanone (CID 25260865) is [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[(2S)-2,3-dihydroxypropyl]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-[(2S)-2,3-dihydroxypropyl]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-[(2S)-2,3-dihydroxypropyl]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(C[C@H](O)CO)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-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methanone?
The InChIKey is SUCBJFSIBYIVCA-SKCOFGHQSA-N. The full InChI is InChI=1S/C36H45Cl2N5O4/c1-7-47-30-20-31(34(2,3)4)39-21-29(30)32-40-35(5,24-8-12-26(37)13-9-24)36(6,25-10-14-27(38)15-11-25)43(32)33(46)42-18-16-41(17-19-42)22-28(45)23-44/h8-15,20-21,28,44-45H,7,16-19,22-23H2,1-6H3/t28-,35-,36+/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-[(2S)-2,3-dihydroxypropyl]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-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methanone has a molecular weight of 682.69 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methanone is sourced from PubChem (CID 25260865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).