[3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium

C26H32F3N2O2+ — CID 142162830

IUPAC[3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium
SMILES[H]/N=C(/c1cc(CCC)c(C2CC2(C(N)=O)c2ccc(CC)cc2)c(CCC)c1[OH2+])C(F)(F)F
InChIInChI=1S/C26H31F3N2O2/c1-4-7-16-13-19(23(30)26(27,28)29)22(32)18(8-5-2)21(16)20-14-25(20,24(31)33)17-11-9-15(6-3)10-12-17/h9-13,20,30,32H,4-8,14H2,1-3H3,(H2,31,33)/p+1/b30-23-
InChIKeyICTZVRSEZISSJX-WMMMYUQOSA-O
MW461.55 g/mol
LogP5.43
Rot. Bonds9

About [3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium

[3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium (PubChem CID 142162830) has the molecular formula C26H32F3N2O2+ and a molecular weight of 461.55 g/mol. Its IUPAC name is [3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium.

Molecular Properties

Compound Name[3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium
PubChem CID142162830
Molecular FormulaC26H32F3N2O2+
Molecular Weight461.55 g/mol
Exact Mass461.24
IUPAC Name[3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium
SMILES[H]/N=C(/c1cc(CCC)c(C2CC2(C(N)=O)c2ccc(CC)cc2)c(CCC)c1[OH2+])C(F)(F)F
InChIInChI=1S/C26H31F3N2O2/c1-4-7-16-13-19(23(30)26(27,28)29)22(32)18(8-5-2)21(16)20-14-25(20,24(31)33)17-11-9-15(6-3)10-12-17/h9-13,20,30,32H,4-8,14H2,1-3H3,(H2,31,33)/p+1/b30-23-
InChIKeyICTZVRSEZISSJX-WMMMYUQOSA-O
XLogP5.43
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[2-[[Dihydroxy(2,2,2-trifluoroethyl)-lambda4-sulfanyl]amino]-2-oxo-1-phenylethyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium
CID 142162781
2-[3-Hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid
CID 142162870
N-[dihydroxy(2,2,2-trifluoroethyl)-lambda4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide
CID 142162782
1-(4-Ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide
CID 142162831
3-(3,5-Ditert-butyl-2-hexyl-4-hydroxyphenyl)propanamide;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 88195837
3-[2-[6-[6-(3-Amino-3-oxopropyl)-2-tert-butyl-3-hydroxy-4-methylphenyl]hexyl]-3-tert-butyl-4-hydroxy-5-methylphenyl]propanamide
CID 140998464
3-[2-[6-[6-(3-Amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
CID 140998465
3-[2-[[6-(3-Amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
CID 141134619
3-[2-[1-[6-(3-Amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]hexyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
CID 141359074
2,7-Bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide
CID 141374691
2-(5,7,16,18-Tetratert-butyl-6,17-dihydroxy-2-tricyclo[13.4.0.03,8]nonadeca-1(19),3,5,7,15,17-hexaenyl)acetamide
CID 141392648

Frequently Asked Questions

What is the IUPAC name of [3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium?
The IUPAC name of [3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium (CID 142162830) is [3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium.
What is the SMILES notation for [3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium?
The canonical SMILES for [3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium is [H]/N=C(/c1cc(CCC)c(C2CC2(C(N)=O)c2ccc(CC)cc2)c(CCC)c1[OH2+])C(F)(F)F.
What is the InChIKey of [3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium?
The InChIKey is ICTZVRSEZISSJX-WMMMYUQOSA-O. The full InChI is InChI=1S/C26H31F3N2O2/c1-4-7-16-13-19(23(30)26(27,28)29)22(32)18(8-5-2)21(16)20-14-25(20,24(31)33)17-11-9-15(6-3)10-12-17/h9-13,20,30,32H,4-8,14H2,1-3H3,(H2,31,33)/p+1/b30-23-.
What are the key properties of [3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium?
[3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium has a molecular weight of 461.55 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium is sourced from PubChem (CID 142162830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).