3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide

C37H45Cl2N5O3 — CID 175709693

IUPAC3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC(N)=O)CC1
InChIInChI=1S/C37H45Cl2N5O3/c1-7-47-31-24-27(35(2,3)4)12-17-30(31)33-41-36(5,25-8-13-28(38)14-9-25)37(6,26-10-15-29(39)16-11-26)44(33)34(46)43-22-20-42(21-23-43)19-18-32(40)45/h8-17,24H,7,18-23H2,1-6H3,(H2,40,45)/t36-,37+/m0/s1
InChIKeyWMSOHLOFPOTGAL-PQQNNWGCSA-N
MW678.70 g/mol
LogP7.20
Rot. Bonds8

About 3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide

3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide (PubChem CID 175709693) has the molecular formula C37H45Cl2N5O3 and a molecular weight of 678.70 g/mol. Its IUPAC name is 3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide
PubChem CID175709693
Molecular FormulaC37H45Cl2N5O3
Molecular Weight678.70 g/mol
Exact Mass677.29
IUPAC Name3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC(N)=O)CC1
InChIInChI=1S/C37H45Cl2N5O3/c1-7-47-31-24-27(35(2,3)4)12-17-30(31)33-41-36(5,25-8-13-28(38)14-9-25)37(6,26-10-15-29(39)16-11-26)44(33)34(46)43-22-20-42(21-23-43)19-18-32(40)45/h8-17,24H,7,18-23H2,1-6H3,(H2,40,45)/t36-,37+/m0/s1
InChIKeyWMSOHLOFPOTGAL-PQQNNWGCSA-N
XLogP7.20
TPSA91.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.70
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide?
The IUPAC name of 3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide (CID 175709693) is 3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide.
What is the SMILES notation for 3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide?
The canonical SMILES for 3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC(N)=O)CC1.
What is the InChIKey of 3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide?
The InChIKey is WMSOHLOFPOTGAL-PQQNNWGCSA-N. The full InChI is InChI=1S/C37H45Cl2N5O3/c1-7-47-31-24-27(35(2,3)4)12-17-30(31)33-41-36(5,25-8-13-28(38)14-9-25)37(6,26-10-15-29(39)16-11-26)44(33)34(46)43-22-20-42(21-23-43)19-18-32(40)45/h8-17,24H,7,18-23H2,1-6H3,(H2,40,45)/t36-,37+/m0/s1.
What are the key properties of 3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide?
3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide has a molecular weight of 678.70 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 175709693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).