methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid

C28H29F5N2O9S — CID 11456574

IUPACmethyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(CC(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC(F)F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28F2N2O7S.C2HF3O2/c1-36-25(33)18-5-3-16(4-6-18)13-21(17-7-10-20(11-8-17)37-26(27)28)29-15-24(32)19-9-12-23(31)22(14-19)30-38(2,34)35;3-2(4,5)1(6)7/h3-12,14,21,24,26,29-32H,13,15H2,1-2H3;(H,6,7)/t21?,24-;/m0./s1
InChIKeyKESRXDPDIZVLAP-BNRSUNCTSA-N
MW664.60 g/mol
LogP4.39
Rot. Bonds12

About methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid

methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 11456574) has the molecular formula C28H29F5N2O9S and a molecular weight of 664.60 g/mol. Its IUPAC name is methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID11456574
Molecular FormulaC28H29F5N2O9S
Molecular Weight664.60 g/mol
Exact Mass664.15
IUPAC Namemethyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(CC(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC(F)F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28F2N2O7S.C2HF3O2/c1-36-25(33)18-5-3-16(4-6-18)13-21(17-7-10-20(11-8-17)37-26(27)28)29-15-24(32)19-9-12-23(31)22(14-19)30-38(2,34)35;3-2(4,5)1(6)7/h3-12,14,21,24,26,29-32H,13,15H2,1-2H3;(H,6,7)/t21?,24-;/m0./s1
InChIKeyKESRXDPDIZVLAP-BNRSUNCTSA-N
XLogP4.39
TPSA171.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.60
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 11168921
N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethyl]amino]-1-hydroxyethyl]-2-fluorophenyl]methanesulfonamide
CID 18662705
N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 11319358
N-[5-[(1R)-2-[[1-(4-fluorophenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 11238318
2-[4-[1-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]-N-methylacetamide
CID 19073123
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide
CID 11444328
methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate
CID 23134114
N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 11181255
N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
CID 22960390
N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide
CID 23106109
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161
4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid
CID 69203455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid (CID 11456574) is methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc(CC(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC(F)F)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is KESRXDPDIZVLAP-BNRSUNCTSA-N. The full InChI is InChI=1S/C26H28F2N2O7S.C2HF3O2/c1-36-25(33)18-5-3-16(4-6-18)13-21(17-7-10-20(11-8-17)37-26(27)28)29-15-24(32)19-9-12-23(31)22(14-19)30-38(2,34)35;3-2(4,5)1(6)7/h3-12,14,21,24,26,29-32H,13,15H2,1-2H3;(H,6,7)/t21?,24-;/m0./s1.
What are the key properties of methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 664.60 g/mol, XLogP of 4.39, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11456574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).