N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide

C23H30FN3O5S — CID 11306129

IUPACN-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(NC(=O)CC(C)C)CC1
InChIInChI=1S/C23H30FN3O5S/c1-14(2)11-21(28)27-16-5-7-17(8-6-16)31-22-15(3)23(26-13-25-22)32-20-10-9-18(12-19(20)24)33(4,29)30/h9-10,12-14,16-17H,5-8,11H2,1-4H3,(H,27,28)
InChIKeyWQSFNEBZRWLSSJ-UHFFFAOYSA-N
MW479.57 g/mol
LogP3.97
Rot. Bonds8

About N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide

N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide (PubChem CID 11306129) has the molecular formula C23H30FN3O5S and a molecular weight of 479.57 g/mol. Its IUPAC name is N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide
PubChem CID11306129
Molecular FormulaC23H30FN3O5S
Molecular Weight479.57 g/mol
Exact Mass479.19
IUPAC NameN-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(NC(=O)CC(C)C)CC1
InChIInChI=1S/C23H30FN3O5S/c1-14(2)11-21(28)27-16-5-7-17(8-6-16)31-22-15(3)23(26-13-25-22)32-20-10-9-18(12-19(20)24)33(4,29)30/h9-10,12-14,16-17H,5-8,11H2,1-4H3,(H,27,28)
InChIKeyWQSFNEBZRWLSSJ-UHFFFAOYSA-N
XLogP3.97
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide with MolForge

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Related Compounds

4-[6-(2-Fluoro-4-methanesulfonyl-phenoxy)-5-methyl-pyrimidin-4-yloxy]-piperidine-1-carboxylic acid isopropyl ester
CID 11503692
Isopropyl 4-(6-(2-fluoro-4-(methylsulfonyl)phenoxy)pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 54584625
4-[5-ethyl-6-(2-fluoro-4-methanesulfonyl-phenoxy)-pyrimidin-4-yloxy]-piperidine-1-carboxylic Acid Isopropyl Ester
CID 11213815
propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate
CID 11225410
N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide
CID 11363287
3-Amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one
CID 11443316
2-Amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one
CID 11454457
Propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701172
Propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701235
4-(4-Cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine
CID 46701236
Propan-2-yl 6-[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 46932761
Tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate
CID 58254510

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide?
The IUPAC name of N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide (CID 11306129) is N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(NC(=O)CC(C)C)CC1.
What is the InChIKey of N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide?
The InChIKey is WQSFNEBZRWLSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O5S/c1-14(2)11-21(28)27-16-5-7-17(8-6-16)31-22-15(3)23(26-13-25-22)32-20-10-9-18(12-19(20)24)33(4,29)30/h9-10,12-14,16-17H,5-8,11H2,1-4H3,(H,27,28).
What are the key properties of N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide?
N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide has a molecular weight of 479.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide is sourced from PubChem (CID 11306129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).