[2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid

C25H30F3NO4S — CID 152752539

IUPAC[2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid
SMILESCC1(C)OCC(CCc2ccc(SCCCc3ccccc3)c(C(F)(F)F)c2)(NC(=O)O)CO1
InChIInChI=1S/C25H30F3NO4S/c1-23(2)32-16-24(17-33-23,29-22(30)31)13-12-19-10-11-21(20(15-19)25(26,27)28)34-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,29H,6,9,12-14,16-17H2,1-2H3,(H,30,31)
InChIKeyVEVKXTBZFRRCEQ-UHFFFAOYSA-N
MW497.58 g/mol
LogP6.15
Rot. Bonds9

About [2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid

[2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid (PubChem CID 152752539) has the molecular formula C25H30F3NO4S and a molecular weight of 497.58 g/mol. Its IUPAC name is [2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid.

Molecular Properties

Compound Name[2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid
PubChem CID152752539
Molecular FormulaC25H30F3NO4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name[2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid
SMILESCC1(C)OCC(CCc2ccc(SCCCc3ccccc3)c(C(F)(F)F)c2)(NC(=O)O)CO1
InChIInChI=1S/C25H30F3NO4S/c1-23(2)32-16-24(17-33-23,29-22(30)31)13-12-19-10-11-21(20(15-19)25(26,27)28)34-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,29H,6,9,12-14,16-17H2,1-2H3,(H,30,31)
InChIKeyVEVKXTBZFRRCEQ-UHFFFAOYSA-N
XLogP6.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid?
The IUPAC name of [2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid (CID 152752539) is [2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid.
What is the SMILES notation for [2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid?
The canonical SMILES for [2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid is CC1(C)OCC(CCc2ccc(SCCCc3ccccc3)c(C(F)(F)F)c2)(NC(=O)O)CO1.
What is the InChIKey of [2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid?
The InChIKey is VEVKXTBZFRRCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO4S/c1-23(2)32-16-24(17-33-23,29-22(30)31)13-12-19-10-11-21(20(15-19)25(26,27)28)34-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,29H,6,9,12-14,16-17H2,1-2H3,(H,30,31).
What are the key properties of [2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid?
[2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid has a molecular weight of 497.58 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid is sourced from PubChem (CID 152752539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).