2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride

C38H46Br2ClN5O4 — CID 11672330

IUPAC2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1.Cl
InChIInChI=1S/C38H45Br2N5O4.ClH/c1-5-49-32-24-28(38(2,3)4)10-15-31(32)36-41-34(26-6-11-29(39)12-7-26)35(27-8-13-30(40)14-9-27)45(36)37(47)44-18-16-42(17-19-44)25-33(46)43-20-22-48-23-21-43;/h6-15,24,34-35H,5,16-23,25H2,1-4H3;1H/t34-,35+;/m0./s1
InChIKeyYEEFSAQONFBMAJ-PFHIRXQESA-N
MW832.08 g/mol
LogP7.47
Rot. Bonds7

About 2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride

2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride (PubChem CID 11672330) has the molecular formula C38H46Br2ClN5O4 and a molecular weight of 832.08 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
PubChem CID11672330
Molecular FormulaC38H46Br2ClN5O4
Molecular Weight832.08 g/mol
Exact Mass829.16
IUPAC Name2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1.Cl
InChIInChI=1S/C38H45Br2N5O4.ClH/c1-5-49-32-24-28(38(2,3)4)10-15-31(32)36-41-34(26-6-11-29(39)12-7-26)35(27-8-13-30(40)14-9-27)45(36)37(47)44-18-16-42(17-19-44)25-33(46)43-20-22-48-23-21-43;/h6-15,24,34-35H,5,16-23,25H2,1-4H3;1H/t34-,35+;/m0./s1
InChIKeyYEEFSAQONFBMAJ-PFHIRXQESA-N
XLogP7.47
TPSA77.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.08
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride with MolForge

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Related Compounds

2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 87753839
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)-2-(2-ethoxy-4-morpholin-4-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 68871149
[(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
[(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
5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-fluoro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 68871136
[4-[(4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 11693477
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 68869795
3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride
CID 68872406
5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 87607972
[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxyphenyl)-4,5-dihydroimidazol-1-yl]-morpholin-4-ylmethanone
CID 10218494

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride?
The IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride (CID 11672330) is 2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride.
What is the SMILES notation for 2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride?
The canonical SMILES for 2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1.Cl.
What is the InChIKey of 2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride?
The InChIKey is YEEFSAQONFBMAJ-PFHIRXQESA-N. The full InChI is InChI=1S/C38H45Br2N5O4.ClH/c1-5-49-32-24-28(38(2,3)4)10-15-31(32)36-41-34(26-6-11-29(39)12-7-26)35(27-8-13-30(40)14-9-27)45(36)37(47)44-18-16-42(17-19-44)25-33(46)43-20-22-48-23-21-43;/h6-15,24,34-35H,5,16-23,25H2,1-4H3;1H/t34-,35+;/m0./s1.
What are the key properties of 2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride?
2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride has a molecular weight of 832.08 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride is sourced from PubChem (CID 11672330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).