(E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide

C17H17F3N4O4 — CID 47789161

IUPAC(E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide
SMILESCn1ccnc1C(O)(CCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C17H17F3N4O4/c1-23-10-9-22-15(23)16(26,17(18,19)20)7-8-21-14(25)6-5-12-3-2-4-13(11-12)24(27)28/h2-6,9-11,26H,7-8H2,1H3,(H,21,25)/b6-5+
InChIKeyOJWNZNQRHOJXJX-AATRIKPKSA-N
MW398.34 g/mol
LogP2.30
Rot. Bonds7

About (E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide

(E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide (PubChem CID 47789161) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide
PubChem CID47789161
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name(E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide
SMILESCn1ccnc1C(O)(CCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C17H17F3N4O4/c1-23-10-9-22-15(23)16(26,17(18,19)20)7-8-21-14(25)6-5-12-3-2-4-13(11-12)24(27)28/h2-6,9-11,26H,7-8H2,1H3,(H,21,25)/b6-5+
InChIKeyOJWNZNQRHOJXJX-AATRIKPKSA-N
XLogP2.30
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
CID 97072003
(E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594345
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
(Z)-N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2287879
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103772913
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 72687167

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide (CID 47789161) is (E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide is Cn1ccnc1C(O)(CCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide?
The InChIKey is OJWNZNQRHOJXJX-AATRIKPKSA-N. The full InChI is InChI=1S/C17H17F3N4O4/c1-23-10-9-22-15(23)16(26,17(18,19)20)7-8-21-14(25)6-5-12-3-2-4-13(11-12)24(27)28/h2-6,9-11,26H,7-8H2,1H3,(H,21,25)/b6-5+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide has a molecular weight of 398.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide is sourced from PubChem (CID 47789161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).