N-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide

C26H28ClFN2O4S — CID 118461718

IUPACN-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide
SMILESCCS(=O)c1ccc(CC(=O)NC2=CC=C(OC3(c4ccc(Cl)c(F)c4)CCOCC3)NC2)cc1
InChIInChI=1S/C26H28ClFN2O4S/c1-2-35(32)21-7-3-18(4-8-21)15-24(31)30-20-6-10-25(29-17-20)34-26(11-13-33-14-12-26)19-5-9-22(27)23(28)16-19/h3-10,16,29H,2,11-15,17H2,1H3,(H,30,31)
InChIKeyRIUKYTIQFYBVFG-UHFFFAOYSA-N
MW519.04 g/mol
LogP4.32
Rot. Bonds8

About N-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide

N-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide (PubChem CID 118461718) has the molecular formula C26H28ClFN2O4S and a molecular weight of 519.04 g/mol. Its IUPAC name is N-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide.

Molecular Properties

Compound NameN-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide
PubChem CID118461718
Molecular FormulaC26H28ClFN2O4S
Molecular Weight519.04 g/mol
Exact Mass518.14
IUPAC NameN-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide
SMILESCCS(=O)c1ccc(CC(=O)NC2=CC=C(OC3(c4ccc(Cl)c(F)c4)CCOCC3)NC2)cc1
InChIInChI=1S/C26H28ClFN2O4S/c1-2-35(32)21-7-3-18(4-8-21)15-24(31)30-20-6-10-25(29-17-20)34-26(11-13-33-14-12-26)19-5-9-22(27)23(28)16-19/h3-10,16,29H,2,11-15,17H2,1H3,(H,30,31)
InChIKeyRIUKYTIQFYBVFG-UHFFFAOYSA-N
XLogP4.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.04
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(3,4-difluorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 144946627
N-[4-[1-(4-chloro-3-fluorophenyl)cyclopropyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456151
N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118455884
N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196894
1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
CID 148846135
[4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium
CID 145196885
N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 126720308
N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane
CID 144855664
N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide
CID 144539986
N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
CID 107897466
N-[3,5-dichloro-4-[1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide
CID 134179907
N-(2-chloro-4-fluorophenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 60582532

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide?
The IUPAC name of N-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide (CID 118461718) is N-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide.
What is the SMILES notation for N-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide?
The canonical SMILES for N-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide is CCS(=O)c1ccc(CC(=O)NC2=CC=C(OC3(c4ccc(Cl)c(F)c4)CCOCC3)NC2)cc1.
What is the InChIKey of N-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide?
The InChIKey is RIUKYTIQFYBVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O4S/c1-2-35(32)21-7-3-18(4-8-21)15-24(31)30-20-6-10-25(29-17-20)34-26(11-13-33-14-12-26)19-5-9-22(27)23(28)16-19/h3-10,16,29H,2,11-15,17H2,1H3,(H,30,31).
What are the key properties of N-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide?
N-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide has a molecular weight of 519.04 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(4-chloro-3-fluorophenyl)oxan-4-yl]oxy-1,2-dihydropyridin-3-yl]-2-(4-ethylsulfinylphenyl)acetamide is sourced from PubChem (CID 118461718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).