1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide

C26H31F3N2O2 — CID 142162831

IUPAC1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide
SMILES[H]/N=C(/c1cc(CCC)c(C2CC2(C(N)=O)c2ccc(CC)cc2)c(CCC)c1O)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)/b30-23-
InChIKeyICTZVRSEZISSJX-WMMMYUQOSA-N
MW460.54 g/mol
LogP5.70
Rot. Bonds9

About 1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide

1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 142162831) has the molecular formula C26H31F3N2O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide
PubChem CID142162831
Molecular FormulaC26H31F3N2O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide
SMILES[H]/N=C(/c1cc(CCC)c(C2CC2(C(N)=O)c2ccc(CC)cc2)c(CCC)c1O)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)/b30-23-
InChIKeyICTZVRSEZISSJX-WMMMYUQOSA-N
XLogP5.70
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
[3-[2-Carbamoyl-2-(4-ethylphenyl)cyclopropyl]-2,4-dipropyl-6-(2,2,2-trifluoroethanimidoyl)phenyl]oxidanium
CID 142162830
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
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-(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
2-(2,4-dimethylphenyl)-N-[(Z)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]acetamide
CID 136727512
2-(2,4-dimethylphenyl)-N-[(Z)-1-(4-hydroxy-3,5-dimethylphenyl)ethylideneamino]acetamide
CID 136727513
2-(2,4-dimethylphenyl)-N-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]acetamide
CID 137258712
2-(2,4-dimethylphenyl)-N-[(E)-1-(4-hydroxy-3,5-dimethylphenyl)ethylideneamino]acetamide
CID 137268673
3-[2-(3-hydroxyphenyl)-5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]propanamide
CID 145449039

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide (CID 142162831) is 1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide is [H]/N=C(/c1cc(CCC)c(C2CC2(C(N)=O)c2ccc(CC)cc2)c(CCC)c1O)C(F)(F)F.
What is the InChIKey of 1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is ICTZVRSEZISSJX-WMMMYUQOSA-N. 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)/b30-23-.
What are the key properties of 1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide?
1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142162831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).