4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride

C30H33Cl3F3N3O4S — CID 87887251

IUPAC4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride
SMILESCCOc1cc(C(F)(F)F)ccc1C1(S(=O)(=O)CCN2CCOCC2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1.Cl
InChIInChI=1S/C30H32Cl2F3N3O4S.ClH/c1-2-42-26-19-22(29(33,34)35)7-12-25(26)30(43(39,40)18-15-38-13-16-41-17-14-38)36-27(20-3-8-23(31)9-4-20)28(37-30)21-5-10-24(32)11-6-21;/h3-12,19,27-28,36-37H,2,13-18H2,1H3;1H
InChIKeyNXBDPQQCLMCYAP-UHFFFAOYSA-N
MW695.03 g/mol
LogP6.37
Rot. Bonds9

About 4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride

4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride (PubChem CID 87887251) has the molecular formula C30H33Cl3F3N3O4S and a molecular weight of 695.03 g/mol. Its IUPAC name is 4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride
PubChem CID87887251
Molecular FormulaC30H33Cl3F3N3O4S
Molecular Weight695.03 g/mol
Exact Mass693.12
IUPAC Name4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride
SMILESCCOc1cc(C(F)(F)F)ccc1C1(S(=O)(=O)CCN2CCOCC2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1.Cl
InChIInChI=1S/C30H32Cl2F3N3O4S.ClH/c1-2-42-26-19-22(29(33,34)35)7-12-25(26)30(43(39,40)18-15-38-13-16-41-17-14-38)36-27(20-3-8-23(31)9-4-20)28(37-30)21-5-10-24(32)11-6-21;/h3-12,19,27-28,36-37H,2,13-18H2,1H3;1H
InChIKeyNXBDPQQCLMCYAP-UHFFFAOYSA-N
XLogP6.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.03
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]sulfonyl]ethyl]morpholine
CID 11215959
[(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
[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
1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate
CID 91307332
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 59792687
2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonamide;hydrochloride
CID 87762635
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 87845971
2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanesulfonic acid;hydrochloride
CID 159075772
[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride
CID 67012490
[(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
2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde
CID 87887356
[(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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride?
The IUPAC name of 4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride (CID 87887251) is 4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride?
The canonical SMILES for 4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride is CCOc1cc(C(F)(F)F)ccc1C1(S(=O)(=O)CCN2CCOCC2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1.Cl.
What is the InChIKey of 4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride?
The InChIKey is NXBDPQQCLMCYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2F3N3O4S.ClH/c1-2-42-26-19-22(29(33,34)35)7-12-25(26)30(43(39,40)18-15-38-13-16-41-17-14-38)36-27(20-3-8-23(31)9-4-20)28(37-30)21-5-10-24(32)11-6-21;/h3-12,19,27-28,36-37H,2,13-18H2,1H3;1H.
What are the key properties of 4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride?
4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride has a molecular weight of 695.03 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride is sourced from PubChem (CID 87887251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).