2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide

C36H42Cl2N6O4 — CID 89175967

IUPAC2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide
SMILESCCOc1cc(C(C)(C)C#N)ccc1C1=N[C@@H](C2C=CC(Cl)=CC2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N(C)OC)CC1
InChIInChI=1S/C36H42Cl2N6O4/c1-6-48-30-21-26(36(2,3)23-39)11-16-29(30)34-40-32(24-7-12-27(37)13-8-24)33(25-9-14-28(38)15-10-25)44(34)35(46)43-19-17-42(18-20-43)22-31(45)41(4)47-5/h7,9-16,21,24,32-33H,6,8,17-20,22H2,1-5H3/t24?,32-,33+/m0/s1
InChIKeyRRXYNAJOROVNFA-REJVIYBWSA-N
MW693.68 g/mol
LogP6.17
Rot. Bonds9

About 2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide

2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide (PubChem CID 89175967) has the molecular formula C36H42Cl2N6O4 and a molecular weight of 693.68 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide
PubChem CID89175967
Molecular FormulaC36H42Cl2N6O4
Molecular Weight693.68 g/mol
Exact Mass692.26
IUPAC Name2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide
SMILESCCOc1cc(C(C)(C)C#N)ccc1C1=N[C@@H](C2C=CC(Cl)=CC2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N(C)OC)CC1
InChIInChI=1S/C36H42Cl2N6O4/c1-6-48-30-21-26(36(2,3)23-39)11-16-29(30)34-40-32(24-7-12-27(37)13-8-24)33(25-9-14-28(38)15-10-25)44(34)35(46)43-19-17-42(18-20-43)22-31(45)41(4)47-5/h7,9-16,21,24,32-33H,6,8,17-20,22H2,1-5H3/t24?,32-,33+/m0/s1
InChIKeyRRXYNAJOROVNFA-REJVIYBWSA-N
XLogP6.17
TPSA101.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.68
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide 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-(3-methylsulfonylpropyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-3-ethoxyphenyl]-2-methylpropanenitrile;methane
CID 162175741
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
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-[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
[(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
5-[(4S,5R)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-1-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-methoxybenzonitrile
CID 70985727
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]methanone
CID 11445504
methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate
CID 162371540
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride
CID 158084585

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide (CID 89175967) is 2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide is CCOc1cc(C(C)(C)C#N)ccc1C1=N[C@@H](C2C=CC(Cl)=CC2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N(C)OC)CC1.
What is the InChIKey of 2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide?
The InChIKey is RRXYNAJOROVNFA-REJVIYBWSA-N. The full InChI is InChI=1S/C36H42Cl2N6O4/c1-6-48-30-21-26(36(2,3)23-39)11-16-29(30)34-40-32(24-7-12-27(37)13-8-24)33(25-9-14-28(38)15-10-25)44(34)35(46)43-19-17-42(18-20-43)22-31(45)41(4)47-5/h7,9-16,21,24,32-33H,6,8,17-20,22H2,1-5H3/t24?,32-,33+/m0/s1.
What are the key properties of 2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide?
2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide has a molecular weight of 693.68 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S,5R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(4-chlorophenyl)-2-[4-(2-cyanopropan-2-yl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 89175967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).