2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide

C22H27FN2O3S — CID 142457823

IUPAC2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide
SMILESCOc1ccc(SN2CCC(NC(=O)C(C)(C)Oc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H27FN2O3S/c1-22(2,28-19-6-4-16(23)5-7-19)21(26)24-17-12-14-25(15-13-17)29-20-10-8-18(27-3)9-11-20/h4-11,17H,12-15H2,1-3H3,(H,24,26)
InChIKeyYSVKXZMQOKDYFJ-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.28
Rot. Bonds7

About 2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide

2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide (PubChem CID 142457823) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide
PubChem CID142457823
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide
SMILESCOc1ccc(SN2CCC(NC(=O)C(C)(C)Oc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H27FN2O3S/c1-22(2,28-19-6-4-16(23)5-7-19)21(26)24-17-12-14-25(15-13-17)29-20-10-8-18(27-3)9-11-20/h4-11,17H,12-15H2,1-3H3,(H,24,26)
InChIKeyYSVKXZMQOKDYFJ-UHFFFAOYSA-N
XLogP4.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenoxy)-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 86923726
2-(4-fluorophenoxy)-2-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]propanamide
CID 86930849
2-(4-chlorophenoxy)-2-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 25236105
2-(2,4-difluorophenoxy)-2-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 25236365
2-(4-fluorophenoxy)-2-methylpropanehydrazide
CID 43236623
N-[1-[2-(4-fluorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-2-methylbenzamide
CID 39511425
methyl 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]piperidine-4-carboxylate
CID 86977288
2-(4-chlorophenoxy)-2-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
CID 142457657
2-(4-chlorophenoxy)-2-methyl-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]propanamide
CID 142457496
N-(2-cyclopentyl-2-hydroxyethyl)-2-(4-fluorophenoxy)-2-methylpropanamide
CID 111426344
methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 86841431
2-(4-fluorophenoxy)-N-(2-hydroxyphenyl)-2-methylpropanamide
CID 86978390

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide?
The IUPAC name of 2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide (CID 142457823) is 2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide?
The canonical SMILES for 2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide is COc1ccc(SN2CCC(NC(=O)C(C)(C)Oc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide?
The InChIKey is YSVKXZMQOKDYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-22(2,28-19-6-4-16(23)5-7-19)21(26)24-17-12-14-25(15-13-17)29-20-10-8-18(27-3)9-11-20/h4-11,17H,12-15H2,1-3H3,(H,24,26).
What are the key properties of 2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide?
2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide has a molecular weight of 418.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-N-[1-(4-methoxyphenyl)sulfanylpiperidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 142457823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).