[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium

C25H29Cl2F3N3O2+ — CID 87564005

IUPAC[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium
SMILESCN(C)CC[N+](C)(C(=O)C1(c2ccc(Cl)cc2Cl)CC1)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C25H28Cl2F3N3O2/c1-32(2)12-13-33(3,23(35)24(10-11-24)19-9-8-18(26)15-20(19)27)21(22(31)34)14-16-4-6-17(7-5-16)25(28,29)30/h4-9,15,21H,10-14H2,1-3H3,(H-,31,34)/p+1/t21-,33?/m0/s1
InChIKeyCNFPYPCTWUKXAF-KEDGCLKXSA-O
MW531.43 g/mol
LogP4.68
Rot. Bonds9

About [(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium

[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium (PubChem CID 87564005) has the molecular formula C25H29Cl2F3N3O2+ and a molecular weight of 531.43 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium
PubChem CID87564005
Molecular FormulaC25H29Cl2F3N3O2+
Molecular Weight531.43 g/mol
Exact Mass530.16
IUPAC Name[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium
SMILESCN(C)CC[N+](C)(C(=O)C1(c2ccc(Cl)cc2Cl)CC1)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C25H28Cl2F3N3O2/c1-32(2)12-13-33(3,23(35)24(10-11-24)19-9-8-18(26)15-20(19)27)21(22(31)34)14-16-4-6-17(7-5-16)25(28,29)30/h4-9,15,21H,10-14H2,1-3H3,(H-,31,34)/p+1/t21-,33?/m0/s1
InChIKeyCNFPYPCTWUKXAF-KEDGCLKXSA-O
XLogP4.68
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium?
The IUPAC name of [(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium (CID 87564005) is [(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium.
What is the SMILES notation for [(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium?
The canonical SMILES for [(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium is CN(C)CC[N+](C)(C(=O)C1(c2ccc(Cl)cc2Cl)CC1)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium?
The InChIKey is CNFPYPCTWUKXAF-KEDGCLKXSA-O. The full InChI is InChI=1S/C25H28Cl2F3N3O2/c1-32(2)12-13-33(3,23(35)24(10-11-24)19-9-8-18(26)15-20(19)27)21(22(31)34)14-16-4-6-17(7-5-16)25(28,29)30/h4-9,15,21H,10-14H2,1-3H3,(H-,31,34)/p+1/t21-,33?/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium?
[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium has a molecular weight of 531.43 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]-methylazanium is sourced from PubChem (CID 87564005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).