2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide

C27H33FN2O3S — CID 142991907

IUPAC2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)CCCC2CCC(NC(=O)CC3CC3)CC2)c1
InChIInChI=1S/C27H33FN2O3S/c1-34-23-6-3-5-22(16-23)33-27-24(15-20(28)17-29-27)25(31)7-2-4-18-10-12-21(13-11-18)30-26(32)14-19-8-9-19/h3,5-6,15-19,21H,2,4,7-14H2,1H3,(H,30,32)
InChIKeyZLMIYBNCOPNKSB-UHFFFAOYSA-N
MW484.64 g/mol
LogP6.56
Rot. Bonds11

About 2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide

2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide (PubChem CID 142991907) has the molecular formula C27H33FN2O3S and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide
PubChem CID142991907
Molecular FormulaC27H33FN2O3S
Molecular Weight484.64 g/mol
Exact Mass484.22
IUPAC Name2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)CCCC2CCC(NC(=O)CC3CC3)CC2)c1
InChIInChI=1S/C27H33FN2O3S/c1-34-23-6-3-5-22(16-23)33-27-24(15-20(28)17-29-27)25(31)7-2-4-18-10-12-21(13-11-18)30-26(32)14-19-8-9-19/h3,5-6,15-19,21H,2,4,7-14H2,1H3,(H,30,32)
InChIKeyZLMIYBNCOPNKSB-UHFFFAOYSA-N
XLogP6.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide?
The IUPAC name of 2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide (CID 142991907) is 2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide is CSc1cccc(Oc2ncc(F)cc2C(=O)CCCC2CCC(NC(=O)CC3CC3)CC2)c1.
What is the InChIKey of 2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide?
The InChIKey is ZLMIYBNCOPNKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O3S/c1-34-23-6-3-5-22(16-23)33-27-24(15-20(28)17-29-27)25(31)7-2-4-18-10-12-21(13-11-18)30-26(32)14-19-8-9-19/h3,5-6,15-19,21H,2,4,7-14H2,1H3,(H,30,32).
What are the key properties of 2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide?
2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide has a molecular weight of 484.64 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexyl]acetamide is sourced from PubChem (CID 142991907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).