2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide

C38H43Cl3N6O3 — CID 68931460

IUPAC2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
SMILESCCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N(CC)CC)CC1
InChIInChI=1S/C38H43Cl3N6O3/c1-6-45(7-2)33(48)23-44-17-19-46(20-18-44)37(49)47-35(26-11-15-28(40)16-12-26)34(25-9-13-27(39)14-10-25)43-36(47)29-21-31(41)30(38(4,5)24-42)22-32(29)50-8-3/h9-16,21-22,34-35H,6-8,17-20,23H2,1-5H3/t34-,35+/m0/s1
InChIKeyYXJLMZFUVRJFTR-OIDHKYIRSA-N
MW738.16 g/mol
LogP8.00
Rot. Bonds10

About 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide

2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide (PubChem CID 68931460) has the molecular formula C38H43Cl3N6O3 and a molecular weight of 738.16 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
PubChem CID68931460
Molecular FormulaC38H43Cl3N6O3
Molecular Weight738.16 g/mol
Exact Mass736.25
IUPAC Name2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
SMILESCCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N(CC)CC)CC1
InChIInChI=1S/C38H43Cl3N6O3/c1-6-45(7-2)33(48)23-44-17-19-46(20-18-44)37(49)47-35(26-11-15-28(40)16-12-26)34(25-9-13-27(39)14-10-25)43-36(47)29-21-31(41)30(38(4,5)24-42)22-32(29)50-8-3/h9-16,21-22,34-35H,6-8,17-20,23H2,1-5H3/t34-,35+/m0/s1
InChIKeyYXJLMZFUVRJFTR-OIDHKYIRSA-N
XLogP8.00
TPSA92.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.16
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide with MolForge

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Related Compounds

2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide
CID 11707502
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
CID 11578496
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
CID 11520552
1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 11707473
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-3-ethoxyphenyl]-2-methylpropanenitrile;methane
CID 162175741
2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 59792677
[2-(4-chloro-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 22720972
2-[4-[4,5-bis(4-chlorophenyl)-2-[4-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride
CID 68872958
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 11721745
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride
CID 11556630
2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride
CID 87236419
1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride
CID 67012877

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide (CID 68931460) is 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide is CCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N(CC)CC)CC1.
What is the InChIKey of 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide?
The InChIKey is YXJLMZFUVRJFTR-OIDHKYIRSA-N. The full InChI is InChI=1S/C38H43Cl3N6O3/c1-6-45(7-2)33(48)23-44-17-19-46(20-18-44)37(49)47-35(26-11-15-28(40)16-12-26)34(25-9-13-27(39)14-10-25)43-36(47)29-21-31(41)30(38(4,5)24-42)22-32(29)50-8-3/h9-16,21-22,34-35H,6-8,17-20,23H2,1-5H3/t34-,35+/m0/s1.
What are the key properties of 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide?
2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide has a molecular weight of 738.16 g/mol, XLogP of 8.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S,5R)-2-[5-chloro-4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 68931460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).