trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide

C22H25FN2O — CID 7334337

IUPACtrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O/c1-14(15-7-11-18(23)12-8-15)24-25-21(26)20-13-19(20)16-5-9-17(10-6-16)22(2,3)4/h5-12,19-20H,13H2,1-4H3,(H,25,26)/b24-14+/t19-,20+/m0/s1
InChIKeyMYJOHEAQVGLUIX-MJEARJAWSA-N
MW352.45 g/mol
LogP4.77
Rot. Bonds4

About trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide (PubChem CID 7334337) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide
PubChem CID7334337
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Nametrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O/c1-14(15-7-11-18(23)12-8-15)24-25-21(26)20-13-19(20)16-5-9-17(10-6-16)22(2,3)4/h5-12,19-20H,13H2,1-4H3,(H,25,26)/b24-14+/t19-,20+/m0/s1
InChIKeyMYJOHEAQVGLUIX-MJEARJAWSA-N
XLogP4.77
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide
CID 40558862
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]cyclopropane-1-carboxamide
CID 129440316
N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 6002056
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-fluorobenzamide
CID 6183873
5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 29055567
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028
2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
cis-(1R,2S)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135907421
trans-(1R,2R)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522727
cis-(1R,2S)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522725
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]cyclopropanecarboxamide
CID 6019410
trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73353905

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide (CID 7334337) is trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide is C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccc(F)cc1.
What is the InChIKey of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide?
The InChIKey is MYJOHEAQVGLUIX-MJEARJAWSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-14(15-7-11-18(23)12-8-15)24-25-21(26)20-13-19(20)16-5-9-17(10-6-16)22(2,3)4/h5-12,19-20H,13H2,1-4H3,(H,25,26)/b24-14+/t19-,20+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide has a molecular weight of 352.45 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 7334337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).