1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine

C29H26ClF3N4OS — CID 123460160

IUPAC1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine
SMILESFC(F)(F)Oc1cccc(SN2CCN(c3ccc(C=Cc4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIInChI=1S/C29H26ClF3N4OS/c30-25-17-23(16-24(18-25)20-35-11-10-34-21-35)5-4-22-6-8-26(9-7-22)36-12-14-37(15-13-36)39-28-3-1-2-27(19-28)38-29(31,32)33/h1-11,16-19,21H,12-15,20H2
InChIKeyNTMBEBIMTPSDAR-UHFFFAOYSA-N
MW571.07 g/mol
LogP7.48
Rot. Bonds8

About 1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine

1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine (PubChem CID 123460160) has the molecular formula C29H26ClF3N4OS and a molecular weight of 571.07 g/mol. Its IUPAC name is 1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine.

Molecular Properties

Compound Name1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine
PubChem CID123460160
Molecular FormulaC29H26ClF3N4OS
Molecular Weight571.07 g/mol
Exact Mass570.15
IUPAC Name1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine
SMILESFC(F)(F)Oc1cccc(SN2CCN(c3ccc(C=Cc4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIInChI=1S/C29H26ClF3N4OS/c30-25-17-23(16-24(18-25)20-35-11-10-34-21-35)5-4-22-6-8-26(9-7-22)36-12-14-37(15-13-36)39-28-3-1-2-27(19-28)38-29(31,32)33/h1-11,16-19,21H,12-15,20H2
InChIKeyNTMBEBIMTPSDAR-UHFFFAOYSA-N
XLogP7.48
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.07
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine 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

1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-amine;hydrochloride
CID 121481893
1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(3-chloropropylsulfonyl)piperazine
CID 122439258
3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile
CID 123172480
[1-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperidin-4-yl]carbamic acid
CID 121481884
[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 122439251
2-imidazol-1-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643790
(E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol
CID 70049349
4-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165661
6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 67695455
3-(imidazol-1-ylmethyl)benzaldehyde
CID 10397537
2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanol
CID 11972047
4-(imidazol-1-ylmethyl)-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
CID 51355432

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine?
The IUPAC name of 1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine (CID 123460160) is 1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine.
What is the SMILES notation for 1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine?
The canonical SMILES for 1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine is FC(F)(F)Oc1cccc(SN2CCN(c3ccc(C=Cc4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1.
What is the InChIKey of 1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine?
The InChIKey is NTMBEBIMTPSDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4OS/c30-25-17-23(16-24(18-25)20-35-11-10-34-21-35)5-4-22-6-8-26(9-7-22)36-12-14-37(15-13-36)39-28-3-1-2-27(19-28)38-29(31,32)33/h1-11,16-19,21H,12-15,20H2.
What are the key properties of 1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine?
1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine has a molecular weight of 571.07 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfanylpiperazine is sourced from PubChem (CID 123460160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).