ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium

C23H28F3N2O2S+ — CID 143348406

IUPACethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium
SMILESCCO[NH2+]c1ccc([C@@H](C)NC(=O)C2CC2(C)c2ccc(SC(F)(F)F)cc2)cc1C
InChIInChI=1S/C23H27F3N2O2S/c1-5-30-28-20-11-6-16(12-14(20)2)15(3)27-21(29)19-13-22(19,4)17-7-9-18(10-8-17)31-23(24,25)26/h6-12,15,19,28H,5,13H2,1-4H3,(H,27,29)/p+1/t15-,19?,22?/m1/s1
InChIKeySKNOEBCVGZFCDH-DMXYAQSFSA-O
MW453.55 g/mol
LogP4.91
Rot. Bonds8

About ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium

ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium (PubChem CID 143348406) has the molecular formula C23H28F3N2O2S+ and a molecular weight of 453.55 g/mol. Its IUPAC name is ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium.

Molecular Properties

Compound Nameethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium
PubChem CID143348406
Molecular FormulaC23H28F3N2O2S+
Molecular Weight453.55 g/mol
Exact Mass453.18
IUPAC Nameethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium
SMILESCCO[NH2+]c1ccc([C@@H](C)NC(=O)C2CC2(C)c2ccc(SC(F)(F)F)cc2)cc1C
InChIInChI=1S/C23H27F3N2O2S/c1-5-30-28-20-11-6-16(12-14(20)2)15(3)27-21(29)19-13-22(19,4)17-7-9-18(10-8-17)31-23(24,25)26/h6-12,15,19,28H,5,13H2,1-4H3,(H,27,29)/p+1/t15-,19?,22?/m1/s1
InChIKeySKNOEBCVGZFCDH-DMXYAQSFSA-O
XLogP4.91
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[4-(ethoxyamino)-3-methylphenyl]ethyl]-2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
CID 143348407
(1R)-N-[1-[3-ethyl-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 11855167
aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate
CID 88965237
trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 66555470
(1R)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 44816706
(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 11854133
ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
CID 43102372
ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate
CID 24749832
2,2-dichloro-N-(1-naphthalen-2-ylethyl)cyclopropane-1-carboxamide
CID 78776325
ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62396972
trans-(1S,2S)-2-methyl-N-[(1R)-1-[5-[(1-methylcyclopropyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 67290425
[4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid
CID 174536799

Frequently Asked Questions

What is the IUPAC name of ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium?
The IUPAC name of ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium (CID 143348406) is ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium.
What is the SMILES notation for ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium?
The canonical SMILES for ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium is CCO[NH2+]c1ccc([C@@H](C)NC(=O)C2CC2(C)c2ccc(SC(F)(F)F)cc2)cc1C.
What is the InChIKey of ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium?
The InChIKey is SKNOEBCVGZFCDH-DMXYAQSFSA-O. The full InChI is InChI=1S/C23H27F3N2O2S/c1-5-30-28-20-11-6-16(12-14(20)2)15(3)27-21(29)19-13-22(19,4)17-7-9-18(10-8-17)31-23(24,25)26/h6-12,15,19,28H,5,13H2,1-4H3,(H,27,29)/p+1/t15-,19?,22?/m1/s1.
What are the key properties of ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium?
ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium has a molecular weight of 453.55 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium is sourced from PubChem (CID 143348406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).