[4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate

C35H26F5NOS2 — CID 25207205

IUPAC[4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate
SMILESCc1ccccc1-c1ccc(/N=C(/CC(Sc2ccc(F)cc2)Sc2ccc(F)cc2)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H26F5NOS2/c1-23-4-2-3-5-32(23)24-6-14-28(15-7-24)41-33(42-29-16-8-25(9-17-29)35(38,39)40)22-34(43-30-18-10-26(36)11-19-30)44-31-20-12-27(37)13-21-31/h2-21,34H,22H2,1H3/b41-33-
InChIKeyYMSCRUICCVROBJ-AZOIZXLMSA-N
MW635.72 g/mol
LogP11.37
Rot. Bonds9

About [4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate

[4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate (PubChem CID 25207205) has the molecular formula C35H26F5NOS2 and a molecular weight of 635.72 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate
PubChem CID25207205
Molecular FormulaC35H26F5NOS2
Molecular Weight635.72 g/mol
Exact Mass635.14
IUPAC Name[4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate
SMILESCc1ccccc1-c1ccc(/N=C(/CC(Sc2ccc(F)cc2)Sc2ccc(F)cc2)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H26F5NOS2/c1-23-4-2-3-5-32(23)24-6-14-28(15-7-24)41-33(42-29-16-8-25(9-17-29)35(38,39)40)22-34(43-30-18-10-26(36)11-19-30)44-31-20-12-27(37)13-21-31/h2-21,34H,22H2,1H3/b41-33-
InChIKeyYMSCRUICCVROBJ-AZOIZXLMSA-N
XLogP11.37
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.72
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate 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

phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate
CID 87470349
phenyl 3,3-bis[(4-methylphenyl)sulfanyl]-N-phenylsulfanylpropanimidate
CID 173087392
2,2,2-trifluoro-N-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 53483171
ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-phenylbenzene
CID 158082344
2-[5-fluoro-2-(4-fluorophenyl)phenyl]acetic acid;2-[5-fluoro-2-(4-methoxyphenyl)phenyl]acetic acid;2-[5-fluoro-2-(4-methylphenyl)phenyl]acetic acid;2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 158442146
2-[4-(trifluoromethyl)phenyl]phenol
CID 11230142
4-methyl-2-[4-(trifluoromethyl)phenyl]naphthalen-1-ol
CID 102084046
1,4-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]phenyl]benzene
CID 139967906
2-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethanamine;hydrochloride
CID 163407566
1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 54911995
diethyl-[4-[2-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]phosphane
CID 170094465
ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid
CID 169108803

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate (CID 25207205) is [4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate is Cc1ccccc1-c1ccc(/N=C(/CC(Sc2ccc(F)cc2)Sc2ccc(F)cc2)Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate?
The InChIKey is YMSCRUICCVROBJ-AZOIZXLMSA-N. The full InChI is InChI=1S/C35H26F5NOS2/c1-23-4-2-3-5-32(23)24-6-14-28(15-7-24)41-33(42-29-16-8-25(9-17-29)35(38,39)40)22-34(43-30-18-10-26(36)11-19-30)44-31-20-12-27(37)13-21-31/h2-21,34H,22H2,1H3/b41-33-.
What are the key properties of [4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate?
[4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate has a molecular weight of 635.72 g/mol, XLogP of 11.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 3,3-bis[(4-fluorophenyl)sulfanyl]-N-[4-(2-methylphenyl)phenyl]propanimidate is sourced from PubChem (CID 25207205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).