(E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide

C46H56F7N3O3 — CID 167036481

IUPAC(E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide
SMILESC/C=C(\C=C/C(=C/CC)OC1CCCN(C/C=C/C(=O)N(C)C)C1)C(=C(/CC(F)(F)F)c1ccc(C(F)(F)F)cc1)/c1ccc(NC2CCCCO2)c(/C(F)=C/CC)c1
InChIInChI=1S/C46H56F7N3O3/c1-6-13-36(59-37-15-11-26-56(31-37)27-12-17-43(57)55(4)5)24-20-32(8-3)44(39(30-45(48,49)50)33-18-22-35(23-19-33)46(51,52)53)34-21-25-41(38(29-34)40(47)14-7-2)54-42-16-9-10-28-58-42/h8,12-14,17-25,29,37,42,54H,6-7,9-11,15-16,26-28,30-31H2,1-5H3/b17-12+,24-20-,32-8+,36-13-,40-14-,44-39+
InChIKeyNSRQRVQNNVBDGI-SGBJTBOTSA-N
MW831.96 g/mol
LogP12.15
Rot. Bonds16

About (E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide

(E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide (PubChem CID 167036481) has the molecular formula C46H56F7N3O3 and a molecular weight of 831.96 g/mol. Its IUPAC name is (E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide
PubChem CID167036481
Molecular FormulaC46H56F7N3O3
Molecular Weight831.96 g/mol
Exact Mass831.42
IUPAC Name(E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide
SMILESC/C=C(\C=C/C(=C/CC)OC1CCCN(C/C=C/C(=O)N(C)C)C1)C(=C(/CC(F)(F)F)c1ccc(C(F)(F)F)cc1)/c1ccc(NC2CCCCO2)c(/C(F)=C/CC)c1
InChIInChI=1S/C46H56F7N3O3/c1-6-13-36(59-37-15-11-26-56(31-37)27-12-17-43(57)55(4)5)24-20-32(8-3)44(39(30-45(48,49)50)33-18-22-35(23-19-33)46(51,52)53)34-21-25-41(38(29-34)40(47)14-7-2)54-42-16-9-10-28-58-42/h8,12-14,17-25,29,37,42,54H,6-7,9-11,15-16,26-28,30-31H2,1-5H3/b17-12+,24-20-,32-8+,36-13-,40-14-,44-39+
InChIKeyNSRQRVQNNVBDGI-SGBJTBOTSA-N
XLogP12.15
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.96
LogP ≤ 512.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide with MolForge

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Related Compounds

5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
CID 167036722
5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
CID 167036640
(E)-N-methyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
CID 155430037
tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene
CID 167588911
4-[3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide
CID 163282640
2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride
CID 155430567
N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide
CID 175202855
N-(1-ethylpiperidin-3-yl)oxy-2-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
CID 167823753
(E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide
CID 167669743
(E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide
CID 155430027
1-methyl-3-[2-[(2R)-oxan-2-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 124615784
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide?
The IUPAC name of (E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide (CID 167036481) is (E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide.
What is the SMILES notation for (E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide?
The canonical SMILES for (E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide is C/C=C(\C=C/C(=C/CC)OC1CCCN(C/C=C/C(=O)N(C)C)C1)C(=C(/CC(F)(F)F)c1ccc(C(F)(F)F)cc1)/c1ccc(NC2CCCCO2)c(/C(F)=C/CC)c1.
What is the InChIKey of (E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide?
The InChIKey is NSRQRVQNNVBDGI-SGBJTBOTSA-N. The full InChI is InChI=1S/C46H56F7N3O3/c1-6-13-36(59-37-15-11-26-56(31-37)27-12-17-43(57)55(4)5)24-20-32(8-3)44(39(30-45(48,49)50)33-18-22-35(23-19-33)46(51,52)53)34-21-25-41(38(29-34)40(47)14-7-2)54-42-16-9-10-28-58-42/h8,12-14,17-25,29,37,42,54H,6-7,9-11,15-16,26-28,30-31H2,1-5H3/b17-12+,24-20-,32-8+,36-13-,40-14-,44-39+.
What are the key properties of (E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide?
(E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide has a molecular weight of 831.96 g/mol, XLogP of 12.15, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[(3Z,5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-[3-[(Z)-1-fluorobut-1-enyl]-4-(oxan-2-ylamino)phenyl]-9-[4-(trifluoromethyl)phenyl]undeca-3,5,8-trien-4-yl]oxypiperidin-1-yl]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 167036481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).