trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide

C22H17F3N2O2 — CID 11914327

IUPACtrans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
SMILESO=C(N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)16-8-4-7-15(11-16)20-10-9-17(29-20)13-26-27-21(28)19-12-18(19)14-5-2-1-3-6-14/h1-11,13,18-19H,12H2,(H,27,28)/b26-13-/t18-,19+/m1/s1
InChIKeyVDWHDQUEGVUSLU-FPHMULMYSA-N
MW398.38 g/mol
LogP5.22
Rot. Bonds5

About trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide

trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide (PubChem CID 11914327) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
PubChem CID11914327
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Nametrans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
SMILESO=C(N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)16-8-4-7-15(11-16)20-10-9-17(29-20)13-26-27-21(28)19-12-18(19)14-5-2-1-3-6-14/h1-11,13,18-19H,12H2,(H,27,28)/b26-13-/t18-,19+/m1/s1
InChIKeyVDWHDQUEGVUSLU-FPHMULMYSA-N
XLogP5.22
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

cis-(1S,2R)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6959158
trans-(1S,2S)-N-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6587763
(3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6898455
(3R)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376566
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 41290526
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 40735098
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 129438948
3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide
CID 46925799
2-(2-phenylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 50929981
2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]cyclopropane-1-carboxylic acid
CID 54775913
N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 1421236
N-(furan-2-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 3097442

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide (CID 11914327) is trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide is O=C(N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is VDWHDQUEGVUSLU-FPHMULMYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c23-22(24,25)16-8-4-7-15(11-16)20-10-9-17(29-20)13-26-27-21(28)19-12-18(19)14-5-2-1-3-6-14/h1-11,13,18-19H,12H2,(H,27,28)/b26-13-/t18-,19+/m1/s1.
What are the key properties of trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 398.38 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 11914327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).