(2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol

C27H35F3N4O4S2 — CID 155521165

IUPAC(2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol
SMILESCOc1cc(CCNC[C@H](O)COc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)ccc1OCCSSCCN
InChIInChI=1S/C27H35F3N4O4S2/c1-34-17-25(27(28,29)30)33-26(34)20-4-6-22(7-5-20)38-18-21(35)16-32-11-9-19-3-8-23(24(15-19)36-2)37-12-14-40-39-13-10-31/h3-8,15,17,21,32,35H,9-14,16,18,31H2,1-2H3/t21-/m0/s1
InChIKeyCGBTUHCDUMYYPF-NRFANRHFSA-N
MW600.73 g/mol
LogP4.41
Rot. Bonds17

About (2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol

(2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol (PubChem CID 155521165) has the molecular formula C27H35F3N4O4S2 and a molecular weight of 600.73 g/mol. Its IUPAC name is (2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol
PubChem CID155521165
Molecular FormulaC27H35F3N4O4S2
Molecular Weight600.73 g/mol
Exact Mass600.21
IUPAC Name(2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol
SMILESCOc1cc(CCNC[C@H](O)COc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)ccc1OCCSSCCN
InChIInChI=1S/C27H35F3N4O4S2/c1-34-17-25(27(28,29)30)33-26(34)20-4-6-22(7-5-20)38-18-21(35)16-32-11-9-19-3-8-23(24(15-19)36-2)37-12-14-40-39-13-10-31/h3-8,15,17,21,32,35H,9-14,16,18,31H2,1-2H3/t21-/m0/s1
InChIKeyCGBTUHCDUMYYPF-NRFANRHFSA-N
XLogP4.41
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.73
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride
CID 70391740
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid
CID 56996432
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 3030980
1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63227399
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
(2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
CID 10201083
2-(4-ethyl-2-fluoro-6-methoxyphenyl)-1-methyl-4-(trifluoromethyl)imidazole
CID 170707221
(2R)-1-naphthalen-2-yloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
CID 2478160

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol (CID 155521165) is (2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol is COc1cc(CCNC[C@H](O)COc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)ccc1OCCSSCCN.
What is the InChIKey of (2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol?
The InChIKey is CGBTUHCDUMYYPF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35F3N4O4S2/c1-34-17-25(27(28,29)30)33-26(34)20-4-6-22(7-5-20)38-18-21(35)16-32-11-9-19-3-8-23(24(15-19)36-2)37-12-14-40-39-13-10-31/h3-8,15,17,21,32,35H,9-14,16,18,31H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol?
(2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol has a molecular weight of 600.73 g/mol, XLogP of 4.41, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 155521165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).