2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde

C44H57Cl2N7O6S — CID 87845997

IUPAC2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde
SMILESCCOc1cc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)cc1C1(C(=O)N2CCN(C3CN(CC=O)CCO3)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C44H57Cl2N7O6S/c1-2-58-38-30-37(50-17-5-3-6-18-50)39(60(56,57)53-19-7-4-8-20-53)29-36(38)44(43(55)52-23-21-51(22-24-52)40-31-49(25-27-54)26-28-59-40)47-41(32-9-13-34(45)14-10-32)42(48-44)33-11-15-35(46)16-12-33/h9-16,27,29-30,40-42,47-48H,2-8,17-26,28,31H2,1H3/t40?,41-,42+,44?
InChIKeyRKCCKITUKDBZGH-UVHIFCTJSA-N
MW882.96 g/mol
LogP5.39
Rot. Bonds12

About 2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde

2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde (PubChem CID 87845997) has the molecular formula C44H57Cl2N7O6S and a molecular weight of 882.96 g/mol. Its IUPAC name is 2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde
PubChem CID87845997
Molecular FormulaC44H57Cl2N7O6S
Molecular Weight882.96 g/mol
Exact Mass881.35
IUPAC Name2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde
SMILESCCOc1cc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)cc1C1(C(=O)N2CCN(C3CN(CC=O)CCO3)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C44H57Cl2N7O6S/c1-2-58-38-30-37(50-17-5-3-6-18-50)39(60(56,57)53-19-7-4-8-20-53)29-36(38)44(43(55)52-23-21-51(22-24-52)40-31-49(25-27-54)26-28-59-40)47-41(32-9-13-34(45)14-10-32)42(48-44)33-11-15-35(46)16-12-33/h9-16,27,29-30,40-42,47-48H,2-8,17-26,28,31H2,1H3/t40?,41-,42+,44?
InChIKeyRKCCKITUKDBZGH-UVHIFCTJSA-N
XLogP5.39
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.96
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[(4S,5R)-2-(4-acetyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde;hydrochloride
CID 87846870
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 69467254
[(4R,5S)-2-(4-chloro-2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone;hydrochloride
CID 69466831
[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 69465259
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-fluoro-5-morpholin-4-ylsulfonylphenyl)imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone;hydrochloride
CID 69468373
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
CID 87843281
[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)imidazolidin-2-yl]-piperazin-1-ylmethanone
CID 66978990
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 87845338
4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one
CID 69469315
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 87845072
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 87887389
2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide
CID 69468497

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde?
The IUPAC name of 2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde (CID 87845997) is 2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde?
The canonical SMILES for 2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde is CCOc1cc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)cc1C1(C(=O)N2CCN(C3CN(CC=O)CCO3)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1.
What is the InChIKey of 2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde?
The InChIKey is RKCCKITUKDBZGH-UVHIFCTJSA-N. The full InChI is InChI=1S/C44H57Cl2N7O6S/c1-2-58-38-30-37(50-17-5-3-6-18-50)39(60(56,57)53-19-7-4-8-20-53)29-36(38)44(43(55)52-23-21-51(22-24-52)40-31-49(25-27-54)26-28-59-40)47-41(32-9-13-34(45)14-10-32)42(48-44)33-11-15-35(46)16-12-33/h9-16,27,29-30,40-42,47-48H,2-8,17-26,28,31H2,1H3/t40?,41-,42+,44?.
What are the key properties of 2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde?
2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde has a molecular weight of 882.96 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde is sourced from PubChem (CID 87845997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).