3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium

C27H35F4NO3PS+ — CID 90227442

IUPAC3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H34F4NO3PS/c28-23-10-8-22(9-11-23)26(13-2-1-3-14-26)15-4-5-18-37-25-12-7-21(19-24(25)27(29,30)31)20-32-16-6-17-35-36(33)34/h7-12,19,32H,1-6,13-18,20H2/p+1
InChIKeyXPVOIYYZMWDDAT-UHFFFAOYSA-O
MW560.61 g/mol
LogP8.15
Rot. Bonds14

About 3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium

3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium (PubChem CID 90227442) has the molecular formula C27H35F4NO3PS+ and a molecular weight of 560.61 g/mol. Its IUPAC name is 3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
PubChem CID90227442
Molecular FormulaC27H35F4NO3PS+
Molecular Weight560.61 g/mol
Exact Mass560.20
IUPAC Name3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H34F4NO3PS/c28-23-10-8-22(9-11-23)26(13-2-1-3-14-26)15-4-5-18-37-25-12-7-21(19-24(25)27(29,30)31)20-32-16-6-17-35-36(33)34/h7-12,19,32H,1-6,13-18,20H2/p+1
InChIKeyXPVOIYYZMWDDAT-UHFFFAOYSA-O
XLogP8.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[4-[3-(4-Fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218089
3-[[4-[5-(4-Fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218108
3-[[2-Fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218161
3-[[4-[4-[1-(4-Fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218185
3-[[3-Fluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218186
3-[[2-Fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218188
3-[[4-[5-(4-Fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid
CID 90218225
3-[[2,5-Difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218380
3-[[4-[4-[1-(2-Fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218393
3-[[4-[4-[3-(2-Fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218412
Bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium
CID 90218414
3-[[4-[4-(1-Phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218429

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium (CID 90227442) is 3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium is O=[P+](O)OCCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The InChIKey is XPVOIYYZMWDDAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H34F4NO3PS/c28-23-10-8-22(9-11-23)26(13-2-1-3-14-26)15-4-5-18-37-25-12-7-21(19-24(25)27(29,30)31)20-32-16-6-17-35-36(33)34/h7-12,19,32H,1-6,13-18,20H2/p+1.
What are the key properties of 3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium has a molecular weight of 560.61 g/mol, XLogP of 8.15, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90227442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).