carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium

C18H30F3NOSY-2 — CID 166108141

IUPACcarbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium
SMILESCC.COc1cc(C(F)(F)F)[c-]cc1C1CCCNC1.CSC.[CH3-].[Y]
InChIInChI=1S/C13H15F3NO.C2H6S.C2H6.CH3.Y/c1-18-12-7-10(13(14,15)16)4-5-11(12)9-3-2-6-17-8-9;1-3-2;1-2;;/h5,7,9,17H,2-3,6,8H2,1H3;1-2H3;1-2H3;1H3;/q-1;;;-1;
InChIKeyGIBVEQBYJIIMHN-UHFFFAOYSA-N
MW454.41 g/mol
LogP5.43
Rot. Bonds2

About carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium

carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium (PubChem CID 166108141) has the molecular formula C18H30F3NOSY-2 and a molecular weight of 454.41 g/mol. Its IUPAC name is carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium.

Molecular Properties

Compound Namecarbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium
PubChem CID166108141
Molecular FormulaC18H30F3NOSY-2
Molecular Weight454.41 g/mol
Exact Mass454.11
IUPAC Namecarbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium
SMILESCC.COc1cc(C(F)(F)F)[c-]cc1C1CCCNC1.CSC.[CH3-].[Y]
InChIInChI=1S/C13H15F3NO.C2H6S.C2H6.CH3.Y/c1-18-12-7-10(13(14,15)16)4-5-11(12)9-3-2-6-17-8-9;1-3-2;1-2;;/h5,7,9,17H,2-3,6,8H2,1H3;1-2H3;1-2H3;1H3;/q-1;;;-1;
InChIKeyGIBVEQBYJIIMHN-UHFFFAOYSA-N
XLogP5.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium?
The IUPAC name of carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium (CID 166108141) is carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium.
What is the SMILES notation for carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium?
The canonical SMILES for carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium is CC.COc1cc(C(F)(F)F)[c-]cc1C1CCCNC1.CSC.[CH3-].[Y].
What is the InChIKey of carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium?
The InChIKey is GIBVEQBYJIIMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3NO.C2H6S.C2H6.CH3.Y/c1-18-12-7-10(13(14,15)16)4-5-11(12)9-3-2-6-17-8-9;1-3-2;1-2;;/h5,7,9,17H,2-3,6,8H2,1H3;1-2H3;1-2H3;1H3;/q-1;;;-1;.
What are the key properties of carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium?
carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium has a molecular weight of 454.41 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethane;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;methylsulfanylmethane;yttrium is sourced from PubChem (CID 166108141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).