4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide)

C52H58F2N6O9S2 — CID 159335779

IUPAC4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide)
SMILESCCc1cnc(OC2CCC(N)CC2)nc1.CCc1cnc(OC2CCC(NC(=O)c3ccc(-c4ccc(C)cc4)cc3F)CC2)nc1.Cc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1.O=S=O.O=S=O
InChIInChI=1S/C26H28FN3O2.C14H11FO2.C12H19N3O.2O2S/c1-3-18-15-28-26(29-16-18)32-22-11-9-21(10-12-22)30-25(31)23-13-8-20(14-24(23)27)19-6-4-17(2)5-7-19;1-9-2-4-10(5-3-9)11-6-7-12(14(16)17)13(15)8-11;1-2-9-7-14-12(15-8-9)16-11-5-3-10(13)4-6-11;2*1-3-2/h4-8,13-16,21-22H,3,9-12H2,1-2H3,(H,30,31);2-8H,1H3,(H,16,17);7-8,10-11H,2-6,13H2,1H3;;
InChIKeyLFMYMCUBAUZPPM-UHFFFAOYSA-N
MW1013.20 g/mol
LogP9.12
Rot. Bonds11

About 4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide)

4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide) (PubChem CID 159335779) has the molecular formula C52H58F2N6O9S2 and a molecular weight of 1013.20 g/mol. Its IUPAC name is 4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide).

Molecular Properties

Compound Name4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide)
PubChem CID159335779
Molecular FormulaC52H58F2N6O9S2
Molecular Weight1013.20 g/mol
Exact Mass1012.37
IUPAC Name4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide)
SMILESCCc1cnc(OC2CCC(N)CC2)nc1.CCc1cnc(OC2CCC(NC(=O)c3ccc(-c4ccc(C)cc4)cc3F)CC2)nc1.Cc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1.O=S=O.O=S=O
InChIInChI=1S/C26H28FN3O2.C14H11FO2.C12H19N3O.2O2S/c1-3-18-15-28-26(29-16-18)32-22-11-9-21(10-12-22)30-25(31)23-13-8-20(14-24(23)27)19-6-4-17(2)5-7-19;1-9-2-4-10(5-3-9)11-6-7-12(14(16)17)13(15)8-11;1-2-9-7-14-12(15-8-9)16-11-5-3-10(13)4-6-11;2*1-3-2/h4-8,13-16,21-22H,3,9-12H2,1-2H3,(H,30,31);2-8H,1H3,(H,16,17);7-8,10-11H,2-6,13H2,1H3;;
InChIKeyLFMYMCUBAUZPPM-UHFFFAOYSA-N
XLogP9.12
TPSA230.72 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.20
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide)?
The IUPAC name of 4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide) (CID 159335779) is 4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide).
What is the SMILES notation for 4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide)?
The canonical SMILES for 4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide) is CCc1cnc(OC2CCC(N)CC2)nc1.CCc1cnc(OC2CCC(NC(=O)c3ccc(-c4ccc(C)cc4)cc3F)CC2)nc1.Cc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1.O=S=O.O=S=O.
What is the InChIKey of 4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide)?
The InChIKey is LFMYMCUBAUZPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2.C14H11FO2.C12H19N3O.2O2S/c1-3-18-15-28-26(29-16-18)32-22-11-9-21(10-12-22)30-25(31)23-13-8-20(14-24(23)27)19-6-4-17(2)5-7-19;1-9-2-4-10(5-3-9)11-6-7-12(14(16)17)13(15)8-11;1-2-9-7-14-12(15-8-9)16-11-5-3-10(13)4-6-11;2*1-3-2/h4-8,13-16,21-22H,3,9-12H2,1-2H3,(H,30,31);2-8H,1H3,(H,16,17);7-8,10-11H,2-6,13H2,1H3;;.
What are the key properties of 4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide)?
4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide) has a molecular weight of 1013.20 g/mol, XLogP of 9.12, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylpyrimidin-2-yl)oxycyclohexan-1-amine;N-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-2-fluoro-4-(4-methylphenyl)benzamide;2-fluoro-4-(4-methylphenyl)benzoic acid;bis(sulfur dioxide) is sourced from PubChem (CID 159335779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).