1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine

C27H22ClF3N4OS — CID 134227595

IUPAC1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine
SMILESC/N=C(/NCc1cnc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(Cl)cc2)c1)NSc1ccccc1
InChIInChI=1S/C27H22ClF3N4OS/c1-32-26(35-37-23-5-3-2-4-6-23)34-17-18-15-24(19-7-11-21(28)12-8-19)25(33-16-18)20-9-13-22(14-10-20)36-27(29,30)31/h2-16H,17H2,1H3,(H2,32,34,35)
InChIKeyCZSSDARJBWRDRD-UHFFFAOYSA-N
MW543.01 g/mol
LogP7.34
Rot. Bonds7

About 1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine

1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine (PubChem CID 134227595) has the molecular formula C27H22ClF3N4OS and a molecular weight of 543.01 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine
PubChem CID134227595
Molecular FormulaC27H22ClF3N4OS
Molecular Weight543.01 g/mol
Exact Mass542.12
IUPAC Name1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine
SMILESC/N=C(/NCc1cnc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(Cl)cc2)c1)NSc1ccccc1
InChIInChI=1S/C27H22ClF3N4OS/c1-32-26(35-37-23-5-3-2-4-6-23)34-17-18-15-24(19-7-11-21(28)12-8-19)25(33-16-18)20-9-13-22(14-10-20)36-27(29,30)31/h2-16H,17H2,1H3,(H2,32,34,35)
InChIKeyCZSSDARJBWRDRD-UHFFFAOYSA-N
XLogP7.34
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.01
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine?
The IUPAC name of 1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine (CID 134227595) is 1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine?
The canonical SMILES for 1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine is C/N=C(/NCc1cnc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(Cl)cc2)c1)NSc1ccccc1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine?
The InChIKey is CZSSDARJBWRDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N4OS/c1-32-26(35-37-23-5-3-2-4-6-23)34-17-18-15-24(19-7-11-21(28)12-8-19)25(33-16-18)20-9-13-22(14-10-20)36-27(29,30)31/h2-16H,17H2,1H3,(H2,32,34,35).
What are the key properties of 1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine?
1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine has a molecular weight of 543.01 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine is sourced from PubChem (CID 134227595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).