ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate

C22H21BrF3NO4 — CID 91081896

IUPACethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H21BrF3NO4/c1-2-30-19(28)18(13-14-3-7-16(23)8-4-14)27-20(29)21(11-12-21)15-5-9-17(10-6-15)31-22(24,25)26/h3-10,18H,2,11-13H2,1H3,(H,27,29)/t18-/m0/s1
InChIKeyZCQBDOWODHRAHF-SFHVURJKSA-N
MW500.31 g/mol
LogP4.67
Rot. Bonds8

About ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate

ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate (PubChem CID 91081896) has the molecular formula C22H21BrF3NO4 and a molecular weight of 500.31 g/mol. Its IUPAC name is ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate
PubChem CID91081896
Molecular FormulaC22H21BrF3NO4
Molecular Weight500.31 g/mol
Exact Mass499.06
IUPAC Nameethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H21BrF3NO4/c1-2-30-19(28)18(13-14-3-7-16(23)8-4-14)27-20(29)21(11-12-21)15-5-9-17(10-6-15)31-22(24,25)26/h3-10,18H,2,11-13H2,1H3,(H,27,29)/t18-/m0/s1
InChIKeyZCQBDOWODHRAHF-SFHVURJKSA-N
XLogP4.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.31
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate with MolForge

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Related Compounds

N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 46893096
N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 91161330
N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 91230378
N-[(2S)-1-(4-aminopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 153279930
N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 162587574
1-(4-bromophenyl)-N-(1-ethoxypropan-2-yl)cyclopropane-1-carboxamide
CID 47901796
methyl 3-(4-aminophenyl)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]propanoate
CID 23384194
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
methyl 2-[[2-(cyclopropanecarbonylamino)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 166250259
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 91304010
ethyl (2S)-5-(hydroxyamino)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-5-oxopentanoate
CID 90686140

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate?
The IUPAC name of ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate (CID 91081896) is ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate is CCOC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate?
The InChIKey is ZCQBDOWODHRAHF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21BrF3NO4/c1-2-30-19(28)18(13-14-3-7-16(23)8-4-14)27-20(29)21(11-12-21)15-5-9-17(10-6-15)31-22(24,25)26/h3-10,18H,2,11-13H2,1H3,(H,27,29)/t18-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate?
ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate has a molecular weight of 500.31 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate is sourced from PubChem (CID 91081896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).