ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C35H40F3N3O2 — CID 169255345

IUPACethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC.COc1cc(C(F)(F)F)ncn1.c1ccc(C(OCC23CCCN2CCC3)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO.C6H5F3N2O.C2H6/c1-4-12-23(13-5-1)27(24-14-6-2-7-15-24,25-16-8-3-9-17-25)29-22-26-18-10-20-28(26)21-11-19-26;1-12-5-2-4(6(7,8)9)10-3-11-5;1-2/h1-9,12-17H,10-11,18-22H2;2-3H,1H3;1-2H3
InChIKeyXPZRTIYYELPXCL-UHFFFAOYSA-N
MW591.72 g/mol
LogP8.15
Rot. Bonds7

About ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 169255345) has the molecular formula C35H40F3N3O2 and a molecular weight of 591.72 g/mol. Its IUPAC name is ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Nameethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID169255345
Molecular FormulaC35H40F3N3O2
Molecular Weight591.72 g/mol
Exact Mass591.31
IUPAC Nameethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC.COc1cc(C(F)(F)F)ncn1.c1ccc(C(OCC23CCCN2CCC3)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO.C6H5F3N2O.C2H6/c1-4-12-23(13-5-1)27(24-14-6-2-7-15-24,25-16-8-3-9-17-25)29-22-26-18-10-20-28(26)21-11-19-26;1-12-5-2-4(6(7,8)9)10-3-11-5;1-2/h1-9,12-17H,10-11,18-22H2;2-3H,1H3;1-2H3
InChIKeyXPZRTIYYELPXCL-UHFFFAOYSA-N
XLogP8.15
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 176943548
4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 176939407
ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane
CID 169254728
8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 177021581
4-methoxy-6-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
CID 146077999
ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine
CID 169255725
ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 168942817
[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]-(6-methoxypyrimidin-4-yl)methanone
CID 138023342
8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine;ethane
CID 164878560
1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 102949993
2-methoxy-6-(2,2,2-trifluoroethoxy)pyridine
CID 154265042
4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 155823188

Frequently Asked Questions

What is the IUPAC name of ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 169255345) is ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CC.COc1cc(C(F)(F)F)ncn1.c1ccc(C(OCC23CCCN2CCC3)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is XPZRTIYYELPXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO.C6H5F3N2O.C2H6/c1-4-12-23(13-5-1)27(24-14-6-2-7-15-24,25-16-8-3-9-17-25)29-22-26-18-10-20-28(26)21-11-19-26;1-12-5-2-4(6(7,8)9)10-3-11-5;1-2/h1-9,12-17H,10-11,18-22H2;2-3H,1H3;1-2H3.
What are the key properties of ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 591.72 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 169255345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).