2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C27H23F3N4O4 — CID 84583086

IUPAC2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CC(=CC1=C(N2CCOCC2)/C(=C\c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N4O4/c28-27(29,30)22-2-1-3-23(16-22)32-26(35)21(17-31)15-20-7-6-19(25(20)33-10-12-38-13-11-33)14-18-4-8-24(9-5-18)34(36)37/h1-5,8-9,14-16H,6-7,10-13H2,(H,32,35)/b19-14-,21-15?
InChIKeyFVABYXDNFGEKKN-VOTCJDSBSA-N
MW524.50 g/mol
LogP5.47
Rot. Bonds6

About 2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 84583086) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is 2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID84583086
Molecular FormulaC27H23F3N4O4
Molecular Weight524.50 g/mol
Exact Mass524.17
IUPAC Name2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CC(=CC1=C(N2CCOCC2)/C(=C\c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N4O4/c28-27(29,30)22-2-1-3-23(16-22)32-26(35)21(17-31)15-20-7-6-19(25(20)33-10-12-38-13-11-33)14-18-4-8-24(9-5-18)34(36)37/h1-5,8-9,14-16H,6-7,10-13H2,(H,32,35)/b19-14-,21-15?
InChIKeyFVABYXDNFGEKKN-VOTCJDSBSA-N
XLogP5.47
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide
CID 3582045
(E)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 2338330
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126249870
(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826405
(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671
(Z)-2-cyano-3-(2-morpholin-4-yl-5-nitrophenyl)-N-phenylprop-2-enamide
CID 126008290
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
(Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126227833
(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826267
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
(Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126235267

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 84583086) is 2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#CC(=CC1=C(N2CCOCC2)/C(=C\c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is FVABYXDNFGEKKN-VOTCJDSBSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c28-27(29,30)22-2-1-3-23(16-22)32-26(35)21(17-31)15-20-7-6-19(25(20)33-10-12-38-13-11-33)14-18-4-8-24(9-5-18)34(36)37/h1-5,8-9,14-16H,6-7,10-13H2,(H,32,35)/b19-14-,21-15?.
What are the key properties of 2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 524.50 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 84583086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).