ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one

C39H42F5N3O2 — CID 142917500

IUPACethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
SMILESC=C(F)/C=C\C(=C)C1(c2ccc(F)cc2)N=C(c2ccc(OC)cc2)N(CCCN2CCC(c3ccc(C(F)(F)F)cc3)CC2)C1=O.CC
InChIInChI=1S/C37H36F5N3O2.C2H6/c1-25(5-6-26(2)38)36(30-13-15-32(39)16-14-30)35(46)45(34(43-36)29-9-17-33(47-3)18-10-29)22-4-21-44-23-19-28(20-24-44)27-7-11-31(12-8-27)37(40,41)42;1-2/h5-18,28H,1-2,4,19-24H2,3H3;1-2H3/b6-5-;
InChIKeyBEYUAHBQQXJUJF-YSMBQZINSA-N
MW679.77 g/mol
LogP9.23
Rot. Bonds11

About ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one

ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one (PubChem CID 142917500) has the molecular formula C39H42F5N3O2 and a molecular weight of 679.77 g/mol. Its IUPAC name is ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one.

Molecular Properties

Compound Nameethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
PubChem CID142917500
Molecular FormulaC39H42F5N3O2
Molecular Weight679.77 g/mol
Exact Mass679.32
IUPAC Nameethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
SMILESC=C(F)/C=C\C(=C)C1(c2ccc(F)cc2)N=C(c2ccc(OC)cc2)N(CCCN2CCC(c3ccc(C(F)(F)F)cc3)CC2)C1=O.CC
InChIInChI=1S/C37H36F5N3O2.C2H6/c1-25(5-6-26(2)38)36(30-13-15-32(39)16-14-30)35(46)45(34(43-36)29-9-17-33(47-3)18-10-29)22-4-21-44-23-19-28(20-24-44)27-7-11-31(12-8-27)37(40,41)42;1-2/h5-18,28H,1-2,4,19-24H2,3H3;1-2H3/b6-5-;
InChIKeyBEYUAHBQQXJUJF-YSMBQZINSA-N
XLogP9.23
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.77
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-methoxybenzyl)-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-4-methylbenzamide
CID 15987560
1-[4-[(4-Methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 9915781
N-[(4R)-1-[(4-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]cyclohexanecarboxamide
CID 92699003
3-Acetyl4-(4'-trifluoromethoxy-4-biphenylyl)-2-(2,6-difluorophenyl)-4,5-dihydro-3h-imidazole
CID 22612687
1-[2-(2,6-Difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 22612689
(3S)-5-(2,6-difluorophenyl)-N,N-dipentyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
CID 58594348
(3S)-N,N-dibutyl-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
CID 58594380
[(3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-piperidin-1-ylmethanone
CID 58594390
N-[2-(diethylamino)ethyl]-2-[2-[2-(4-methoxyphenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 58788389
2-Butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 59138149
4-[[2-[3,5-Bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]methyl]benzamide
CID 59293890
2-Amino-5,5-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-one
CID 59386733

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?
The IUPAC name of ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one (CID 142917500) is ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one.
What is the SMILES notation for ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?
The canonical SMILES for ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one is C=C(F)/C=C\C(=C)C1(c2ccc(F)cc2)N=C(c2ccc(OC)cc2)N(CCCN2CCC(c3ccc(C(F)(F)F)cc3)CC2)C1=O.CC.
What is the InChIKey of ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?
The InChIKey is BEYUAHBQQXJUJF-YSMBQZINSA-N. The full InChI is InChI=1S/C37H36F5N3O2.C2H6/c1-25(5-6-26(2)38)36(30-13-15-32(39)16-14-30)35(46)45(34(43-36)29-9-17-33(47-3)18-10-29)22-4-21-44-23-19-28(20-24-44)27-7-11-31(12-8-27)37(40,41)42;1-2/h5-18,28H,1-2,4,19-24H2,3H3;1-2H3/b6-5-;.
What are the key properties of ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?
ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one has a molecular weight of 679.77 g/mol, XLogP of 9.23, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one is sourced from PubChem (CID 142917500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).