(E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide

C23H16F12N4O2 — CID 71819571

IUPAC(E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=N/NC(=O)NCC(F)(F)F)c(C(F)(F)F)c1)NC(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C23H16F12N4O2/c24-20(25,26)11-36-19(41)39-37-10-14-6-4-12(8-16(14)22(30,31)32)5-7-17(40)38-18(23(33,34)35)13-2-1-3-15(9-13)21(27,28)29/h1-10,18H,11H2,(H,38,40)(H2,36,39,41)/b7-5+,37-10+
InChIKeyFUMRRKXLSHBQKJ-YUFUDMMXSA-N
MW608.38 g/mol
LogP6.35
Rot. Bonds7

About (E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide

(E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (PubChem CID 71819571) has the molecular formula C23H16F12N4O2 and a molecular weight of 608.38 g/mol. Its IUPAC name is (E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
PubChem CID71819571
Molecular FormulaC23H16F12N4O2
Molecular Weight608.38 g/mol
Exact Mass608.11
IUPAC Name(E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=N/NC(=O)NCC(F)(F)F)c(C(F)(F)F)c1)NC(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C23H16F12N4O2/c24-20(25,26)11-36-19(41)39-37-10-14-6-4-12(8-16(14)22(30,31)32)5-7-17(40)38-18(23(33,34)35)13-2-1-3-15(9-13)21(27,28)29/h1-10,18H,11H2,(H,38,40)(H2,36,39,41)/b7-5+,37-10+
InChIKeyFUMRRKXLSHBQKJ-YUFUDMMXSA-N
XLogP6.35
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.38
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 76714297
2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
CID 123524284
2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
CID 87305727
(E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 86653069
tert-butyl N-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate
CID 88946015
N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 124565620
tert-butyl-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 173052559
(2R)-N-ethyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
CID 8750344
N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 75982125
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 18226893
3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 103598367

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (CID 71819571) is (E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is O=C(/C=C/c1ccc(/C=N/NC(=O)NCC(F)(F)F)c(C(F)(F)F)c1)NC(c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of (E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The InChIKey is FUMRRKXLSHBQKJ-YUFUDMMXSA-N. The full InChI is InChI=1S/C23H16F12N4O2/c24-20(25,26)11-36-19(41)39-37-10-14-6-4-12(8-16(14)22(30,31)32)5-7-17(40)38-18(23(33,34)35)13-2-1-3-15(9-13)21(27,28)29/h1-10,18H,11H2,(H,38,40)(H2,36,39,41)/b7-5+,37-10+.
What are the key properties of (E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
(E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide has a molecular weight of 608.38 g/mol, XLogP of 6.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 71819571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).